Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/8136847/Gau-45634.inp" -scrdir="/scratch/8136847/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 45646. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Nov-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-avtz-16ooh-15-2ts06.chk ------------------------------------------------------------------- # opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz ------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=2,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Titel ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 6 -2.08669 -0.8071 -1.06458 1 -2.64554 0.07409 -0.73765 1 -2.00924 -0.77324 -2.15709 1 -2.64072 -1.7082 -0.7847 6 -0.69406 -0.83976 -0.45341 1 -0.14407 -1.73229 -0.7805 6 0.16768 0.42551 -0.74617 1 0.30309 0.49378 -1.83767 6 1.50529 0.36388 -0.0405 1 1.10139 -0.42379 1.03114 1 1.78775 1.30243 0.4373 6 2.62015 -0.39527 -0.71936 1 2.97356 0.15178 -1.60815 1 3.47894 -0.51999 -0.05124 1 2.30355 -1.39126 -1.05126 8 -0.85577 -0.91549 0.97415 8 0.40952 -1.23472 1.54487 1 -1.09954 1.16636 1.33356 8 -0.57218 1.62001 -0.4525 8 -0.542 1.8898 0.97728 Add virtual bond connecting atoms O17 and H10 Dist= 2.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0935 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0958 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5212 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0982 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5586 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4387 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.102 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5136 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4354 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.51 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.1833 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.1019 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0952 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0965 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.4243 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9804 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4553 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0179 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.1717 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.4113 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4372 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6655 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.0653 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 110.8712 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 114.4104 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.271 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.0819 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.0018 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 106.9337 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.7154 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.5912 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 110.6184 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.8374 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 102.3816 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 113.203 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 113.4638 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 117.603 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 116.0076 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.4781 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.2194 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 112.3067 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.284 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.4215 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.9153 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.0324 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 101.0607 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 110.1557 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 102.0311 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 179.5059 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -56.6272 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 61.8014 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -60.9589 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 62.908 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) -178.6634 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 58.2563 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -177.8768 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -59.4482 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -61.6024 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 176.5257 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 49.5399 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 63.2165 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -58.6553 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 174.3588 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 179.7781 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 57.9062 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -69.0797 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 167.7079 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 48.1485 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -69.1266 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -135.9606 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 84.011 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) 103.9878 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -36.0406 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -10.3913 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -150.4197 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 80.5722 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -164.8801 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -45.5171 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 70.66 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -170.3135 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -49.2515 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -68.3683 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 50.6582 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 171.7202 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 50.6292 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -69.7085 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086692 -0.807101 -1.064583 2 1 0 -2.645536 0.074087 -0.737654 3 1 0 -2.009240 -0.773242 -2.157088 4 1 0 -2.640719 -1.708201 -0.784698 5 6 0 -0.694056 -0.839762 -0.453410 6 1 0 -0.144065 -1.732285 -0.780497 7 6 0 0.167678 0.425506 -0.746174 8 1 0 0.303089 0.493782 -1.837671 9 6 0 1.505294 0.363880 -0.040498 10 1 0 1.101385 -0.423787 1.031138 11 1 0 1.787745 1.302425 0.437297 12 6 0 2.620146 -0.395265 -0.719356 13 1 0 2.973558 0.151779 -1.608146 14 1 0 3.478935 -0.519988 -0.051240 15 1 0 2.303550 -1.391263 -1.051264 16 8 0 -0.855768 -0.915490 0.974146 17 8 0 0.409519 -1.234720 1.544871 18 1 0 -1.099541 1.166361 1.333560 19 8 0 -0.572179 1.620012 -0.452497 20 8 0 -0.541995 1.889796 0.977280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093472 0.000000 3 H 1.095770 1.771336 0.000000 4 H 1.094195 1.782915 1.776617 0.000000 5 C 1.521195 2.173520 2.153289 2.157182 0.000000 6 H 2.170362 3.085802 2.508714 2.496774 1.098214 7 C 2.588994 2.835091 2.857735 3.527220 1.558589 8 H 2.828607 3.174991 2.655982 3.824067 2.165367 9 C 3.914372 4.218933 4.257341 4.694335 2.540943 10 H 3.834424 4.173239 4.467985 4.353197 2.366543 11 H 4.660151 4.747979 5.045426 5.492580 3.397302 12 C 4.737416 5.286590 4.862217 5.422617 3.354436 13 H 5.178904 5.686652 5.097576 5.971407 3.970889 14 H 5.664407 6.191384 5.883774 6.276940 4.204504 15 H 4.428956 5.170982 4.494992 4.961583 3.105998 16 O 2.383975 2.666982 3.339964 2.628302 1.438681 17 O 3.636369 4.031905 4.446106 3.867173 2.316678 18 H 3.258851 2.805903 4.095636 3.889133 2.717022 19 O 2.925624 2.601924 3.270847 3.932711 2.462792 20 O 3.718675 3.265376 4.366789 4.522697 3.085528 6 7 8 9 10 6 H 0.000000 7 C 2.180464 0.000000 8 H 2.504583 1.101982 0.000000 9 C 2.768012 1.513603 2.166103 0.000000 10 H 2.558385 2.179896 3.115971 1.389952 0.000000 11 H 3.797944 2.189568 2.834358 1.090382 1.950268 12 C 3.071192 2.586307 2.722092 1.509982 2.317688 13 H 3.735542 2.948031 2.702046 2.158311 3.286659 14 H 3.889423 3.513021 3.782203 2.162544 2.614104 15 H 2.486047 2.820581 2.858964 2.177013 2.591835 16 O 2.062146 2.409401 3.351912 2.870697 2.018779 17 O 2.441590 2.839670 3.800084 2.503925 1.183306 18 H 3.712724 2.545585 3.532200 3.052405 2.732051 19 O 3.395403 1.435437 1.988264 2.462418 3.029704 20 O 4.045689 2.370248 3.253763 2.748760 2.838356 11 12 13 14 15 11 H 0.000000 12 C 2.216504 0.000000 13 H 2.629444 1.101864 0.000000 14 H 2.533768 1.095196 1.769360 0.000000 15 H 3.120549 1.096544 1.772006 1.772201 0.000000 16 O 3.492208 3.901354 4.740362 4.471855 3.782848 17 O 3.092464 3.273878 4.293972 3.532666 3.217418 18 H 3.026255 4.526501 5.125734 5.071872 4.879534 19 O 2.542014 3.784639 4.007928 4.599145 4.206675 20 O 2.462575 4.254317 4.697259 4.799249 4.793482 16 17 18 19 20 16 O 0.000000 17 O 1.424284 0.000000 18 H 2.126666 2.843783 0.000000 19 O 2.923098 3.619766 1.916745 0.000000 20 O 2.822781 3.315138 0.980383 1.455320 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.086692 -0.807101 -1.064583 2 1 0 -2.645536 0.074087 -0.737654 3 1 0 -2.009240 -0.773242 -2.157088 4 1 0 -2.640719 -1.708201 -0.784698 5 6 0 -0.694056 -0.839762 -0.453410 6 1 0 -0.144065 -1.732285 -0.780497 7 6 0 0.167678 0.425506 -0.746174 8 1 0 0.303089 0.493782 -1.837671 9 6 0 1.505294 0.363880 -0.040498 10 1 0 1.101385 -0.423787 1.031138 11 1 0 1.787745 1.302425 0.437297 12 6 0 2.620146 -0.395265 -0.719356 13 1 0 2.973558 0.151779 -1.608146 14 1 0 3.478935 -0.519988 -0.051240 15 1 0 2.303550 -1.391263 -1.051264 16 8 0 -0.855768 -0.915490 0.974146 17 8 0 0.409519 -1.234720 1.544871 18 1 0 -1.099541 1.166361 1.333560 19 8 0 -0.572179 1.620012 -0.452497 20 8 0 -0.541995 1.889796 0.977280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7533258 1.4072208 1.2195746 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 519.9861151613 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 519.9734534317 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.85D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.818069911 A.U. after 19 cycles NFock= 19 Conv=0.39D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5042 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7585, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.67316004D+02 **** Warning!!: The largest beta MO coefficient is 0.75815487D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 2.03D-01 1.27D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.14D-02 1.78D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 4.17D-04 3.15D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.79D-06 3.35D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.28D-07 3.09D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.59D-09 3.01D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.77D-11 3.64D-07. 53 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.01D-13 4.06D-08. 15 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 9.70D-15 4.80D-09. 12 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.68D-15 5.92D-09. 10 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 5.12D-15 4.53D-09. 10 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.17D-14 5.16D-09. 7 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 5.22D-15 4.86D-09. 7 vectors produced by pass 13 Test12= 7.31D-14 1.59D-09 XBig12= 1.34D-14 5.47D-09. 7 vectors produced by pass 14 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D-14 4.17D-09. 7 vectors produced by pass 15 Test12= 7.31D-14 1.59D-09 XBig12= 1.19D-14 5.37D-09. 3 vectors produced by pass 16 Test12= 7.31D-14 1.59D-09 XBig12= 2.83D-15 2.36D-09. 2 vectors produced by pass 17 Test12= 7.31D-14 1.59D-09 XBig12= 3.14D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 532 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33139 -19.32112 -19.31549 -19.30867 -10.36828 Alpha occ. eigenvalues -- -10.36548 -10.32785 -10.30441 -10.29645 -1.24076 Alpha occ. eigenvalues -- -1.22126 -1.02561 -1.00149 -0.91418 -0.85780 Alpha occ. eigenvalues -- -0.79998 -0.72620 -0.70649 -0.64894 -0.60364 Alpha occ. eigenvalues -- -0.58355 -0.57031 -0.56606 -0.54783 -0.53317 Alpha occ. eigenvalues -- -0.51959 -0.49896 -0.48901 -0.47987 -0.46654 Alpha occ. eigenvalues -- -0.45782 -0.45088 -0.44354 -0.39628 -0.37200 Alpha occ. eigenvalues -- -0.35437 -0.31187 Alpha virt. eigenvalues -- 0.02519 0.03205 0.03892 0.04146 0.05205 Alpha virt. eigenvalues -- 0.05394 0.05634 0.06416 0.06673 0.07781 Alpha virt. eigenvalues -- 0.07940 0.08568 0.09730 0.10319 0.10763 Alpha virt. eigenvalues -- 0.10983 0.11260 0.12089 0.12481 0.12678 Alpha virt. eigenvalues -- 0.12870 0.13377 0.14324 0.14739 0.14869 Alpha virt. eigenvalues -- 0.15319 0.15809 0.16213 0.16825 0.17116 Alpha virt. eigenvalues -- 0.17917 0.18735 0.19558 0.19774 0.20670 Alpha virt. eigenvalues -- 0.21088 0.21955 0.22287 0.22759 0.22842 Alpha virt. eigenvalues -- 0.23604 0.23978 0.24136 0.24803 0.25427 Alpha virt. eigenvalues -- 0.25635 0.26229 0.26524 0.27317 0.27750 Alpha virt. eigenvalues -- 0.28209 0.28620 0.29024 0.29709 0.29997 Alpha virt. eigenvalues -- 0.30460 0.31125 0.31979 0.32326 0.32831 Alpha virt. eigenvalues -- 0.33567 0.34083 0.34536 0.34885 0.35536 Alpha virt. eigenvalues -- 0.35829 0.36175 0.37109 0.37704 0.38090 Alpha virt. eigenvalues -- 0.38229 0.38589 0.38898 0.39316 0.39522 Alpha virt. eigenvalues -- 0.40223 0.41043 0.41315 0.42049 0.42471 Alpha virt. eigenvalues -- 0.43119 0.43406 0.43726 0.44616 0.45118 Alpha virt. eigenvalues -- 0.45520 0.46106 0.46814 0.46976 0.47319 Alpha virt. eigenvalues -- 0.47714 0.48454 0.48833 0.49238 0.50703 Alpha virt. eigenvalues -- 0.51323 0.51562 0.52142 0.52547 0.53197 Alpha virt. eigenvalues -- 0.53440 0.54112 0.54457 0.54814 0.54896 Alpha virt. eigenvalues -- 0.55316 0.56281 0.56722 0.57067 0.57882 Alpha virt. eigenvalues -- 0.58668 0.59248 0.60035 0.60520 0.61253 Alpha virt. eigenvalues -- 0.61811 0.62210 0.63358 0.63503 0.64264 Alpha virt. eigenvalues -- 0.65768 0.66465 0.66732 0.67212 0.68185 Alpha virt. eigenvalues -- 0.70164 0.70464 0.71132 0.72517 0.73081 Alpha virt. eigenvalues -- 0.74068 0.74926 0.75109 0.75504 0.76373 Alpha virt. eigenvalues -- 0.77395 0.77805 0.78521 0.79061 0.79734 Alpha virt. eigenvalues -- 0.79937 0.80449 0.81478 0.82257 0.83644 Alpha virt. eigenvalues -- 0.84230 0.84854 0.85695 0.85895 0.86314 Alpha virt. eigenvalues -- 0.87556 0.88306 0.89218 0.89438 0.89960 Alpha virt. eigenvalues -- 0.90710 0.91292 0.92203 0.92391 0.93235 Alpha virt. eigenvalues -- 0.93493 0.94340 0.94956 0.95741 0.96015 Alpha virt. eigenvalues -- 0.96828 0.98181 0.98645 0.98946 0.99321 Alpha virt. eigenvalues -- 1.00256 1.00459 1.01164 1.01639 1.02152 Alpha virt. eigenvalues -- 1.02654 1.02954 1.03645 1.04681 1.05557 Alpha virt. eigenvalues -- 1.05929 1.06968 1.07467 1.08486 1.09041 Alpha virt. eigenvalues -- 1.09844 1.10488 1.11159 1.11437 1.12441 Alpha virt. eigenvalues -- 1.12867 1.13175 1.14001 1.14805 1.15737 Alpha virt. eigenvalues -- 1.15987 1.16858 1.17157 1.18870 1.19819 Alpha virt. eigenvalues -- 1.20024 1.20203 1.21054 1.22080 1.22396 Alpha virt. eigenvalues -- 1.23837 1.24790 1.25199 1.25749 1.26065 Alpha virt. eigenvalues -- 1.26947 1.27893 1.28583 1.29922 1.30645 Alpha virt. eigenvalues -- 1.30905 1.31963 1.32361 1.32886 1.34833 Alpha virt. eigenvalues -- 1.35274 1.36250 1.37477 1.37995 1.39188 Alpha virt. eigenvalues -- 1.40270 1.40947 1.41794 1.42814 1.43439 Alpha virt. eigenvalues -- 1.44564 1.44765 1.45602 1.46133 1.47797 Alpha virt. eigenvalues -- 1.48168 1.48932 1.49026 1.49902 1.51277 Alpha virt. eigenvalues -- 1.52423 1.53422 1.53827 1.54728 1.54971 Alpha virt. eigenvalues -- 1.56102 1.56407 1.56728 1.58054 1.58297 Alpha virt. eigenvalues -- 1.59308 1.59680 1.60340 1.60873 1.61127 Alpha virt. eigenvalues -- 1.61701 1.62461 1.63460 1.64186 1.64914 Alpha virt. eigenvalues -- 1.66302 1.67382 1.67607 1.68498 1.68756 Alpha virt. eigenvalues -- 1.69705 1.69963 1.70975 1.72058 1.72765 Alpha virt. eigenvalues -- 1.73735 1.74399 1.75346 1.75829 1.76486 Alpha virt. eigenvalues -- 1.77370 1.77841 1.78893 1.80165 1.81102 Alpha virt. eigenvalues -- 1.81673 1.82656 1.83910 1.84512 1.85261 Alpha virt. eigenvalues -- 1.85488 1.86091 1.87024 1.89133 1.89498 Alpha virt. eigenvalues -- 1.90242 1.91360 1.92064 1.92763 1.95036 Alpha virt. eigenvalues -- 1.96745 1.97977 1.99264 1.99767 2.00356 Alpha virt. eigenvalues -- 2.00809 2.02856 2.05278 2.06671 2.07548 Alpha virt. eigenvalues -- 2.07973 2.09598 2.09903 2.10758 2.11604 Alpha virt. eigenvalues -- 2.12424 2.12720 2.12932 2.14450 2.15109 Alpha virt. eigenvalues -- 2.15736 2.17676 2.18594 2.20012 2.21856 Alpha virt. eigenvalues -- 2.22108 2.23332 2.24665 2.26731 2.27385 Alpha virt. eigenvalues -- 2.28733 2.29471 2.31401 2.32621 2.34537 Alpha virt. eigenvalues -- 2.35036 2.35815 2.37015 2.38554 2.39699 Alpha virt. eigenvalues -- 2.42029 2.42572 2.44253 2.45815 2.48279 Alpha virt. eigenvalues -- 2.49396 2.51060 2.52549 2.53575 2.55438 Alpha virt. eigenvalues -- 2.55726 2.57186 2.59680 2.61330 2.62516 Alpha virt. eigenvalues -- 2.63992 2.64847 2.67969 2.69483 2.70412 Alpha virt. eigenvalues -- 2.70704 2.73604 2.74765 2.77869 2.78223 Alpha virt. eigenvalues -- 2.80077 2.80723 2.81407 2.84350 2.85509 Alpha virt. eigenvalues -- 2.86840 2.87613 2.90237 2.91351 2.94962 Alpha virt. eigenvalues -- 2.95576 2.96782 2.99590 3.00004 3.01881 Alpha virt. eigenvalues -- 3.03546 3.07751 3.08463 3.09117 3.11698 Alpha virt. eigenvalues -- 3.14088 3.16682 3.18869 3.19301 3.20531 Alpha virt. eigenvalues -- 3.22247 3.24701 3.25378 3.25838 3.27280 Alpha virt. eigenvalues -- 3.28664 3.32108 3.33432 3.35099 3.36488 Alpha virt. eigenvalues -- 3.37529 3.39771 3.40723 3.42593 3.43098 Alpha virt. eigenvalues -- 3.44251 3.45646 3.46947 3.47684 3.48342 Alpha virt. eigenvalues -- 3.48409 3.49563 3.51959 3.52705 3.54324 Alpha virt. eigenvalues -- 3.56275 3.57100 3.58718 3.59843 3.61034 Alpha virt. eigenvalues -- 3.62462 3.63037 3.64445 3.66132 3.67139 Alpha virt. eigenvalues -- 3.67668 3.69695 3.70421 3.71097 3.72960 Alpha virt. eigenvalues -- 3.75262 3.75937 3.76147 3.77986 3.79121 Alpha virt. eigenvalues -- 3.80302 3.82194 3.83968 3.84464 3.86768 Alpha virt. eigenvalues -- 3.88174 3.90675 3.91487 3.93081 3.94007 Alpha virt. eigenvalues -- 3.95252 3.95805 3.96779 3.97770 3.98492 Alpha virt. eigenvalues -- 4.00971 4.01366 4.03023 4.04097 4.06799 Alpha virt. eigenvalues -- 4.07518 4.08624 4.08950 4.09720 4.12408 Alpha virt. eigenvalues -- 4.13241 4.13711 4.15019 4.16321 4.19035 Alpha virt. eigenvalues -- 4.20012 4.21392 4.22703 4.24959 4.26868 Alpha virt. eigenvalues -- 4.27480 4.28589 4.28935 4.30245 4.32790 Alpha virt. eigenvalues -- 4.34740 4.35162 4.38032 4.39837 4.41719 Alpha virt. eigenvalues -- 4.42419 4.42733 4.43805 4.45874 4.50342 Alpha virt. eigenvalues -- 4.50453 4.51732 4.53478 4.55207 4.56507 Alpha virt. eigenvalues -- 4.58054 4.58968 4.60506 4.62260 4.62917 Alpha virt. eigenvalues -- 4.63903 4.64924 4.66558 4.67947 4.69219 Alpha virt. eigenvalues -- 4.72984 4.73812 4.74563 4.76484 4.78264 Alpha virt. eigenvalues -- 4.80092 4.81005 4.83613 4.87516 4.88768 Alpha virt. eigenvalues -- 4.90715 4.91973 4.92582 4.94341 4.96724 Alpha virt. eigenvalues -- 4.97321 4.98835 5.00033 5.00710 5.01597 Alpha virt. eigenvalues -- 5.03490 5.05786 5.06792 5.07473 5.09941 Alpha virt. eigenvalues -- 5.12655 5.13331 5.14121 5.15677 5.16326 Alpha virt. eigenvalues -- 5.17879 5.19716 5.20693 5.22846 5.24403 Alpha virt. eigenvalues -- 5.25871 5.27660 5.29183 5.31362 5.33338 Alpha virt. eigenvalues -- 5.35356 5.36573 5.38640 5.41824 5.44654 Alpha virt. eigenvalues -- 5.45355 5.48109 5.49825 5.52549 5.53251 Alpha virt. eigenvalues -- 5.55916 5.58835 5.60624 5.62753 5.66895 Alpha virt. eigenvalues -- 5.69990 5.70704 5.75198 5.76776 5.84070 Alpha virt. eigenvalues -- 5.87721 5.90109 5.91766 5.92061 5.93285 Alpha virt. eigenvalues -- 5.97261 6.01666 6.03777 6.10499 6.18285 Alpha virt. eigenvalues -- 6.27887 6.30398 6.33709 6.36967 6.40009 Alpha virt. eigenvalues -- 6.40863 6.43293 6.48215 6.50396 6.50976 Alpha virt. eigenvalues -- 6.52659 6.54021 6.56366 6.57547 6.58069 Alpha virt. eigenvalues -- 6.63056 6.64862 6.65573 6.71570 6.74864 Alpha virt. eigenvalues -- 6.75917 6.77842 6.78707 6.80115 6.87325 Alpha virt. eigenvalues -- 6.90700 6.92896 6.95838 6.96271 6.98240 Alpha virt. eigenvalues -- 7.01228 7.02204 7.03484 7.05360 7.08024 Alpha virt. eigenvalues -- 7.09997 7.13284 7.16167 7.16848 7.21703 Alpha virt. eigenvalues -- 7.24342 7.31454 7.36392 7.40505 7.42610 Alpha virt. eigenvalues -- 7.51766 7.57939 7.64957 7.69936 7.78274 Alpha virt. eigenvalues -- 7.85309 7.93931 7.97171 8.15421 8.36302 Alpha virt. eigenvalues -- 8.41149 14.31124 15.12290 15.44381 15.65251 Alpha virt. eigenvalues -- 16.99979 17.45390 17.93999 18.18578 18.77959 Beta occ. eigenvalues -- -19.33000 -19.32112 -19.30853 -19.30574 -10.36851 Beta occ. eigenvalues -- -10.36504 -10.31994 -10.30467 -10.29647 -1.23298 Beta occ. eigenvalues -- -1.21765 -1.02369 -0.98561 -0.90177 -0.85276 Beta occ. eigenvalues -- -0.79787 -0.71665 -0.69681 -0.64025 -0.59776 Beta occ. eigenvalues -- -0.57714 -0.56727 -0.55919 -0.53673 -0.52564 Beta occ. eigenvalues -- -0.50566 -0.49778 -0.48677 -0.47521 -0.45750 Beta occ. eigenvalues -- -0.45302 -0.44725 -0.42085 -0.39075 -0.36677 Beta occ. eigenvalues -- -0.34197 Beta virt. eigenvalues -- -0.05075 0.02728 0.03294 0.04060 0.04228 Beta virt. eigenvalues -- 0.05296 0.05538 0.05689 0.06604 0.06760 Beta virt. eigenvalues -- 0.07882 0.08108 0.08620 0.10044 0.10419 Beta virt. eigenvalues -- 0.10907 0.11106 0.11364 0.12349 0.12641 Beta virt. eigenvalues -- 0.12805 0.13005 0.13471 0.14452 0.14832 Beta virt. eigenvalues -- 0.14935 0.15385 0.15981 0.16355 0.16980 Beta virt. eigenvalues -- 0.17252 0.18000 0.18874 0.19641 0.19955 Beta virt. eigenvalues -- 0.20791 0.21321 0.22152 0.22426 0.22906 Beta virt. eigenvalues -- 0.23024 0.23706 0.24206 0.24294 0.24972 Beta virt. eigenvalues -- 0.25618 0.25748 0.26414 0.26641 0.27467 Beta virt. eigenvalues -- 0.28259 0.28311 0.28839 0.29234 0.29778 Beta virt. eigenvalues -- 0.30199 0.30587 0.31217 0.32205 0.32439 Beta virt. eigenvalues -- 0.32967 0.33655 0.34157 0.34778 0.35010 Beta virt. eigenvalues -- 0.35686 0.35952 0.36353 0.37485 0.37811 Beta virt. eigenvalues -- 0.38211 0.38396 0.38700 0.39405 0.39577 Beta virt. eigenvalues -- 0.39759 0.40292 0.41249 0.41712 0.42228 Beta virt. eigenvalues -- 0.42586 0.43264 0.43609 0.43950 0.44697 Beta virt. eigenvalues -- 0.45370 0.45575 0.46189 0.46897 0.47174 Beta virt. eigenvalues -- 0.47394 0.47864 0.48626 0.48902 0.49333 Beta virt. eigenvalues -- 0.50783 0.51554 0.51782 0.52191 0.52703 Beta virt. eigenvalues -- 0.53389 0.53507 0.54401 0.54620 0.54977 Beta virt. eigenvalues -- 0.55053 0.55389 0.56353 0.56888 0.57339 Beta virt. eigenvalues -- 0.58036 0.58698 0.59362 0.60245 0.60606 Beta virt. eigenvalues -- 0.61303 0.61934 0.62363 0.63498 0.63686 Beta virt. eigenvalues -- 0.64454 0.65907 0.66528 0.66931 0.67256 Beta virt. eigenvalues -- 0.68349 0.70232 0.70596 0.71297 0.72597 Beta virt. eigenvalues -- 0.73169 0.74163 0.75001 0.75214 0.75723 Beta virt. eigenvalues -- 0.76434 0.77574 0.77924 0.78675 0.79107 Beta virt. eigenvalues -- 0.79869 0.80168 0.80519 0.81619 0.82310 Beta virt. eigenvalues -- 0.83730 0.84302 0.84919 0.85790 0.85985 Beta virt. eigenvalues -- 0.86359 0.87643 0.88413 0.89445 0.89553 Beta virt. eigenvalues -- 0.90045 0.90832 0.91327 0.92303 0.92462 Beta virt. eigenvalues -- 0.93386 0.93605 0.94462 0.95050 0.95816 Beta virt. eigenvalues -- 0.96137 0.97022 0.98356 0.98711 0.98991 Beta virt. eigenvalues -- 0.99381 1.00347 1.00608 1.01211 1.01757 Beta virt. eigenvalues -- 1.02274 1.02744 1.03107 1.03759 1.04803 Beta virt. eigenvalues -- 1.05708 1.05979 1.07084 1.07626 1.08532 Beta virt. eigenvalues -- 1.09142 1.09895 1.10615 1.11316 1.11563 Beta virt. eigenvalues -- 1.12530 1.12996 1.13292 1.14056 1.14918 Beta virt. eigenvalues -- 1.15868 1.16097 1.16964 1.17256 1.18909 Beta virt. eigenvalues -- 1.19878 1.20129 1.20335 1.21167 1.22103 Beta virt. eigenvalues -- 1.22472 1.23913 1.24819 1.25239 1.25808 Beta virt. eigenvalues -- 1.26101 1.26998 1.28024 1.28699 1.30128 Beta virt. eigenvalues -- 1.30688 1.31009 1.32020 1.32405 1.32929 Beta virt. eigenvalues -- 1.34895 1.35365 1.36394 1.37558 1.38140 Beta virt. eigenvalues -- 1.39271 1.40327 1.40997 1.41905 1.42880 Beta virt. eigenvalues -- 1.43526 1.44683 1.44906 1.45754 1.46272 Beta virt. eigenvalues -- 1.47998 1.48262 1.49086 1.49206 1.50008 Beta virt. eigenvalues -- 1.51427 1.52554 1.53541 1.53929 1.54852 Beta virt. eigenvalues -- 1.55077 1.56231 1.56599 1.56800 1.58193 Beta virt. eigenvalues -- 1.58412 1.59377 1.60035 1.60426 1.61012 Beta virt. eigenvalues -- 1.61235 1.61915 1.62662 1.63637 1.64254 Beta virt. eigenvalues -- 1.65114 1.66384 1.67457 1.67812 1.68594 Beta virt. eigenvalues -- 1.68920 1.69991 1.70223 1.71119 1.72130 Beta virt. eigenvalues -- 1.72859 1.74141 1.74654 1.75500 1.75936 Beta virt. eigenvalues -- 1.76619 1.77547 1.78199 1.79125 1.80271 Beta virt. eigenvalues -- 1.81197 1.81794 1.82853 1.83987 1.84597 Beta virt. eigenvalues -- 1.85413 1.85671 1.86205 1.87182 1.89283 Beta virt. eigenvalues -- 1.89776 1.90441 1.91445 1.92210 1.93139 Beta virt. eigenvalues -- 1.95306 1.96912 1.98147 1.99518 1.99930 Beta virt. eigenvalues -- 2.00498 2.01012 2.03144 2.05544 2.06849 Beta virt. eigenvalues -- 2.07651 2.08266 2.09847 2.10146 2.10901 Beta virt. eigenvalues -- 2.11762 2.12645 2.12915 2.13044 2.14538 Beta virt. eigenvalues -- 2.15269 2.15975 2.17878 2.18886 2.20191 Beta virt. eigenvalues -- 2.22184 2.22274 2.23483 2.24924 2.26990 Beta virt. eigenvalues -- 2.27624 2.29014 2.29709 2.31658 2.32978 Beta virt. eigenvalues -- 2.34858 2.35164 2.36020 2.37382 2.38817 Beta virt. eigenvalues -- 2.39905 2.42233 2.42752 2.44638 2.46203 Beta virt. eigenvalues -- 2.48519 2.49571 2.51341 2.52978 2.53785 Beta virt. eigenvalues -- 2.55762 2.56012 2.57379 2.59988 2.61629 Beta virt. eigenvalues -- 2.62658 2.64224 2.65024 2.68197 2.69589 Beta virt. eigenvalues -- 2.70540 2.70879 2.73765 2.75062 2.78005 Beta virt. eigenvalues -- 2.78370 2.80281 2.80953 2.81704 2.84616 Beta virt. eigenvalues -- 2.85726 2.87133 2.87740 2.90632 2.91690 Beta virt. eigenvalues -- 2.95101 2.95877 2.97332 2.99878 3.00297 Beta virt. eigenvalues -- 3.02191 3.03853 3.07963 3.08572 3.09318 Beta virt. eigenvalues -- 3.11962 3.14287 3.16854 3.19097 3.19600 Beta virt. eigenvalues -- 3.20819 3.22394 3.24812 3.25730 3.26002 Beta virt. eigenvalues -- 3.27579 3.28995 3.32477 3.33576 3.35304 Beta virt. eigenvalues -- 3.36954 3.38175 3.40082 3.41048 3.42785 Beta virt. eigenvalues -- 3.43461 3.44699 3.45927 3.47141 3.48147 Beta virt. eigenvalues -- 3.48588 3.48828 3.49913 3.52195 3.53156 Beta virt. eigenvalues -- 3.54547 3.56537 3.57494 3.59109 3.60022 Beta virt. eigenvalues -- 3.61208 3.62964 3.63382 3.64801 3.66572 Beta virt. eigenvalues -- 3.67419 3.67853 3.70064 3.70647 3.71325 Beta virt. eigenvalues -- 3.73602 3.75429 3.76056 3.76699 3.78490 Beta virt. eigenvalues -- 3.79461 3.80902 3.82534 3.84167 3.84674 Beta virt. eigenvalues -- 3.87021 3.88391 3.90936 3.91870 3.93281 Beta virt. eigenvalues -- 3.94375 3.95672 3.96471 3.96976 3.98076 Beta virt. eigenvalues -- 3.98886 4.01169 4.01690 4.03300 4.04445 Beta virt. eigenvalues -- 4.07409 4.07685 4.09136 4.09467 4.10178 Beta virt. eigenvalues -- 4.12738 4.13532 4.13912 4.15323 4.16645 Beta virt. eigenvalues -- 4.19401 4.20662 4.21643 4.23286 4.25265 Beta virt. eigenvalues -- 4.27170 4.27749 4.28963 4.29323 4.30543 Beta virt. eigenvalues -- 4.33138 4.34971 4.35452 4.38244 4.40354 Beta virt. eigenvalues -- 4.41919 4.42575 4.42817 4.44074 4.46042 Beta virt. eigenvalues -- 4.50493 4.50737 4.51979 4.53727 4.55378 Beta virt. eigenvalues -- 4.56684 4.58460 4.59252 4.60776 4.62640 Beta virt. eigenvalues -- 4.63074 4.64076 4.65132 4.66804 4.68345 Beta virt. eigenvalues -- 4.69617 4.73225 4.74160 4.74691 4.76656 Beta virt. eigenvalues -- 4.78532 4.80271 4.81265 4.83848 4.87677 Beta virt. eigenvalues -- 4.89108 4.91036 4.92216 4.92942 4.94552 Beta virt. eigenvalues -- 4.97022 4.97620 4.98955 5.00259 5.00941 Beta virt. eigenvalues -- 5.01851 5.03635 5.05959 5.07009 5.07800 Beta virt. eigenvalues -- 5.10244 5.12964 5.13586 5.14417 5.15944 Beta virt. eigenvalues -- 5.16538 5.18290 5.19958 5.21080 5.22995 Beta virt. eigenvalues -- 5.24761 5.26096 5.27922 5.29335 5.31529 Beta virt. eigenvalues -- 5.33590 5.35644 5.37037 5.38909 5.42216 Beta virt. eigenvalues -- 5.45048 5.45753 5.48384 5.50011 5.52915 Beta virt. eigenvalues -- 5.53449 5.56192 5.59224 5.61001 5.62967 Beta virt. eigenvalues -- 5.67018 5.70374 5.71534 5.75590 5.77286 Beta virt. eigenvalues -- 5.84455 5.88333 5.90171 5.91820 5.92308 Beta virt. eigenvalues -- 5.93573 5.97473 6.01873 6.03906 6.10691 Beta virt. eigenvalues -- 6.18504 6.28844 6.30857 6.34348 6.37192 Beta virt. eigenvalues -- 6.40339 6.41060 6.43904 6.48535 6.50699 Beta virt. eigenvalues -- 6.51149 6.52819 6.54078 6.56813 6.57711 Beta virt. eigenvalues -- 6.58356 6.63324 6.65258 6.66780 6.72675 Beta virt. eigenvalues -- 6.75058 6.76166 6.77923 6.78991 6.80342 Beta virt. eigenvalues -- 6.88750 6.90982 6.93327 6.96135 6.96400 Beta virt. eigenvalues -- 6.98540 7.01801 7.02554 7.04864 7.05571 Beta virt. eigenvalues -- 7.08306 7.10735 7.14052 7.16702 7.17397 Beta virt. eigenvalues -- 7.23693 7.24712 7.32550 7.36668 7.41586 Beta virt. eigenvalues -- 7.42751 7.52685 7.59489 7.65000 7.69985 Beta virt. eigenvalues -- 7.79106 7.85928 7.96016 7.98472 8.15478 Beta virt. eigenvalues -- 8.36333 8.41664 14.32323 15.12503 15.44429 Beta virt. eigenvalues -- 15.65288 17.00276 17.45462 17.94143 18.19332 Beta virt. eigenvalues -- 18.78055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.386377 0.402528 0.408988 0.453874 -0.339152 -0.173080 2 H 0.402528 0.386167 -0.008375 0.000178 -0.085381 0.001507 3 H 0.408988 -0.008375 0.365410 -0.007350 0.003377 -0.007404 4 H 0.453874 0.000178 -0.007350 0.392921 -0.037195 -0.033853 5 C -0.339152 -0.085381 0.003377 -0.037195 5.877948 0.241752 6 H -0.173080 0.001507 -0.007404 -0.033853 0.241752 0.680102 7 C 0.033965 -0.013598 0.009539 -0.012566 -0.148961 -0.021323 8 H -0.043001 -0.005221 -0.017591 0.001737 -0.020536 0.003866 9 C -0.038657 -0.005298 0.003883 -0.000365 0.099090 -0.045446 10 H 0.007734 -0.000629 0.001978 -0.000960 -0.078678 -0.029191 11 H 0.005609 -0.000135 0.000678 0.000289 0.038033 0.005856 12 C -0.004650 -0.001015 -0.000859 0.000280 -0.013428 -0.005535 13 H 0.001136 -0.000020 0.000193 -0.000095 -0.013260 -0.004648 14 H -0.001122 -0.000141 -0.000002 -0.000121 -0.004207 -0.002511 15 H 0.001654 0.000093 -0.000419 0.000748 0.023941 0.013626 16 O 0.092408 0.015281 -0.006967 0.019644 -0.129398 -0.174654 17 O -0.006084 -0.000705 0.002165 -0.000261 -0.050001 -0.010788 18 H 0.003630 0.002722 -0.000467 0.000202 -0.023802 0.005287 19 O 0.022809 0.008212 -0.007574 0.006615 0.089601 0.005453 20 O 0.006594 0.003824 0.001550 -0.000533 -0.026492 -0.007961 7 8 9 10 11 12 1 C 0.033965 -0.043001 -0.038657 0.007734 0.005609 -0.004650 2 H -0.013598 -0.005221 -0.005298 -0.000629 -0.000135 -0.001015 3 H 0.009539 -0.017591 0.003883 0.001978 0.000678 -0.000859 4 H -0.012566 0.001737 -0.000365 -0.000960 0.000289 0.000280 5 C -0.148961 -0.020536 0.099090 -0.078678 0.038033 -0.013428 6 H -0.021323 0.003866 -0.045446 -0.029191 0.005856 -0.005535 7 C 6.375499 0.092036 -0.096706 -0.001258 -0.195927 0.021955 8 H 0.092036 0.688291 -0.093848 0.012093 -0.076853 0.010229 9 C -0.096706 -0.093848 6.311824 0.163379 0.261225 -0.081649 10 H -0.001258 0.012093 0.163379 0.450147 -0.051954 -0.016500 11 H -0.195927 -0.076853 0.261225 -0.051954 0.880930 -0.156177 12 C 0.021955 0.010229 -0.081649 -0.016500 -0.156177 6.048573 13 H 0.012261 -0.008625 -0.023925 0.005018 -0.007272 0.427657 14 H 0.023328 0.007462 0.001379 -0.001154 -0.057015 0.455464 15 H -0.066885 -0.014173 -0.040847 -0.017719 0.029627 0.351854 16 O 0.055587 0.007441 0.052367 0.052947 0.002356 0.008843 17 O 0.081532 -0.012353 -0.229307 0.007533 -0.012453 0.010241 18 H 0.025958 0.003234 -0.001087 -0.016122 -0.004969 0.002994 19 O -0.411224 0.007434 0.020603 0.002903 0.015004 -0.009322 20 O -0.073664 0.002284 0.083070 0.028048 -0.103292 0.004981 13 14 15 16 17 18 1 C 0.001136 -0.001122 0.001654 0.092408 -0.006084 0.003630 2 H -0.000020 -0.000141 0.000093 0.015281 -0.000705 0.002722 3 H 0.000193 -0.000002 -0.000419 -0.006967 0.002165 -0.000467 4 H -0.000095 -0.000121 0.000748 0.019644 -0.000261 0.000202 5 C -0.013260 -0.004207 0.023941 -0.129398 -0.050001 -0.023802 6 H -0.004648 -0.002511 0.013626 -0.174654 -0.010788 0.005287 7 C 0.012261 0.023328 -0.066885 0.055587 0.081532 0.025958 8 H -0.008625 0.007462 -0.014173 0.007441 -0.012353 0.003234 9 C -0.023925 0.001379 -0.040847 0.052367 -0.229307 -0.001087 10 H 0.005018 -0.001154 -0.017719 0.052947 0.007533 -0.016122 11 H -0.007272 -0.057015 0.029627 0.002356 -0.012453 -0.004969 12 C 0.427657 0.455464 0.351854 0.008843 0.010241 0.002994 13 H 0.371107 0.010860 -0.012967 0.002457 -0.000679 -0.000330 14 H 0.010860 0.392289 -0.032848 0.001382 -0.004077 0.000609 15 H -0.012967 -0.032848 0.421308 -0.007964 0.025109 0.000288 16 O 0.002457 0.001382 -0.007964 8.734677 -0.239598 0.008747 17 O -0.000679 -0.004077 0.025109 -0.239598 9.003369 0.002828 18 H -0.000330 0.000609 0.000288 0.008747 0.002828 0.521398 19 O -0.000328 -0.002504 0.002753 -0.024152 0.010427 0.045897 20 O -0.000534 0.002417 -0.000642 0.003939 -0.012232 0.170508 19 20 1 C 0.022809 0.006594 2 H 0.008212 0.003824 3 H -0.007574 0.001550 4 H 0.006615 -0.000533 5 C 0.089601 -0.026492 6 H 0.005453 -0.007961 7 C -0.411224 -0.073664 8 H 0.007434 0.002284 9 C 0.020603 0.083070 10 H 0.002903 0.028048 11 H 0.015004 -0.103292 12 C -0.009322 0.004981 13 H -0.000328 -0.000534 14 H -0.002504 0.002417 15 H 0.002753 -0.000642 16 O -0.024152 0.003939 17 O 0.010427 -0.012232 18 H 0.045897 0.170508 19 O 8.968621 -0.182697 20 O -0.182697 8.512690 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.018267 0.002076 -0.002028 0.002153 -0.036663 0.002322 2 H 0.002076 0.001300 -0.000200 -0.000024 -0.007425 0.000869 3 H -0.002028 -0.000200 -0.000432 -0.000303 0.004519 -0.000487 4 H 0.002153 -0.000024 -0.000303 0.000646 -0.004494 0.000089 5 C -0.036663 -0.007425 0.004519 -0.004494 0.135960 -0.014842 6 H 0.002322 0.000869 -0.000487 0.000089 -0.014842 0.003293 7 C 0.021915 0.004797 -0.002519 0.001744 -0.053246 0.010802 8 H -0.002563 -0.000352 0.000241 0.000017 -0.000169 -0.000936 9 C -0.014026 -0.002483 0.000482 -0.000760 0.052073 -0.005763 10 H 0.000092 0.000122 -0.000145 -0.000038 -0.004986 -0.000195 11 H -0.001877 -0.000258 0.000016 -0.000069 0.002431 -0.000482 12 C -0.001117 -0.000055 0.000189 -0.000089 0.001435 -0.000086 13 H -0.000193 -0.000002 -0.000013 -0.000004 0.000477 0.000293 14 H 0.000174 0.000007 0.000013 0.000008 -0.000195 -0.000025 15 H -0.000073 -0.000037 0.000025 -0.000032 -0.000694 -0.000170 16 O 0.002593 -0.000245 -0.000124 0.001430 -0.013156 -0.001339 17 O 0.009084 0.001569 -0.000172 -0.000198 -0.018141 0.006654 18 H 0.000318 0.000073 0.000010 0.000017 -0.000453 -0.000097 19 O -0.000393 0.000025 0.000289 -0.000071 -0.001828 -0.000729 20 O -0.001580 -0.000367 0.000101 -0.000147 0.004000 0.000235 7 8 9 10 11 12 1 C 0.021915 -0.002563 -0.014026 0.000092 -0.001877 -0.001117 2 H 0.004797 -0.000352 -0.002483 0.000122 -0.000258 -0.000055 3 H -0.002519 0.000241 0.000482 -0.000145 0.000016 0.000189 4 H 0.001744 0.000017 -0.000760 -0.000038 -0.000069 -0.000089 5 C -0.053246 -0.000169 0.052073 -0.004986 0.002431 0.001435 6 H 0.010802 -0.000936 -0.005763 -0.000195 -0.000482 -0.000086 7 C -0.006528 0.017952 -0.106067 0.005386 -0.001304 0.013251 8 H 0.017952 0.019155 -0.007028 -0.001726 0.001912 0.002367 9 C -0.106067 -0.007028 0.796072 0.015264 0.045900 -0.007066 10 H 0.005386 -0.001726 0.015264 -0.088483 0.001548 0.000212 11 H -0.001304 0.001912 0.045900 0.001548 -0.048729 0.005913 12 C 0.013251 0.002367 -0.007066 0.000212 0.005913 -0.020216 13 H 0.000220 0.000931 -0.004435 -0.001042 0.000671 0.011287 14 H 0.000370 -0.000162 -0.010565 0.003233 0.001147 0.004066 15 H 0.001437 0.000419 0.003353 0.000046 -0.001155 -0.002150 16 O -0.011390 0.000721 0.028628 -0.005280 0.003386 0.001222 17 O 0.045216 -0.000201 -0.141268 -0.024498 -0.011008 -0.001648 18 H 0.000379 -0.000026 -0.000018 0.000905 -0.000029 0.000032 19 O 0.009281 0.000185 -0.002796 0.000190 0.000081 -0.000496 20 O -0.003319 0.000354 0.000280 0.000529 0.000237 -0.000184 13 14 15 16 17 18 1 C -0.000193 0.000174 -0.000073 0.002593 0.009084 0.000318 2 H -0.000002 0.000007 -0.000037 -0.000245 0.001569 0.000073 3 H -0.000013 0.000013 0.000025 -0.000124 -0.000172 0.000010 4 H -0.000004 0.000008 -0.000032 0.001430 -0.000198 0.000017 5 C 0.000477 -0.000195 -0.000694 -0.013156 -0.018141 -0.000453 6 H 0.000293 -0.000025 -0.000170 -0.001339 0.006654 -0.000097 7 C 0.000220 0.000370 0.001437 -0.011390 0.045216 0.000379 8 H 0.000931 -0.000162 0.000419 0.000721 -0.000201 -0.000026 9 C -0.004435 -0.010565 0.003353 0.028628 -0.141268 -0.000018 10 H -0.001042 0.003233 0.000046 -0.005280 -0.024498 0.000905 11 H 0.000671 0.001147 -0.001155 0.003386 -0.011008 -0.000029 12 C 0.011287 0.004066 -0.002150 0.001222 -0.001648 0.000032 13 H 0.011862 0.000577 0.000902 -0.000143 0.000425 0.000006 14 H 0.000577 0.000351 0.002194 -0.000168 0.001238 -0.000024 15 H 0.000902 0.002194 -0.000159 0.000205 -0.000116 0.000021 16 O -0.000143 -0.000168 0.000205 0.067577 -0.028894 -0.000110 17 O 0.000425 0.001238 -0.000116 -0.028894 0.517311 -0.000812 18 H 0.000006 -0.000024 0.000021 -0.000110 -0.000812 -0.000553 19 O 0.000118 -0.000049 -0.000012 0.000018 -0.001056 0.000115 20 O -0.000021 0.000058 -0.000056 0.000132 0.000137 0.000265 19 20 1 C -0.000393 -0.001580 2 H 0.000025 -0.000367 3 H 0.000289 0.000101 4 H -0.000071 -0.000147 5 C -0.001828 0.004000 6 H -0.000729 0.000235 7 C 0.009281 -0.003319 8 H 0.000185 0.000354 9 C -0.002796 0.000280 10 H 0.000190 0.000529 11 H 0.000081 0.000237 12 C -0.000496 -0.000184 13 H 0.000118 -0.000021 14 H -0.000049 0.000058 15 H -0.000012 -0.000056 16 O 0.000018 0.000132 17 O -0.001056 0.000137 18 H 0.000115 0.000265 19 O -0.001360 -0.001656 20 O -0.001656 0.007539 Mulliken charges and spin densities: 1 2 1 C -1.221561 -0.001518 2 H 0.300006 -0.000610 3 H 0.259248 -0.000540 4 H 0.216812 -0.000124 5 C 0.596749 0.044603 6 H 0.558945 -0.000593 7 C 0.310451 -0.051624 8 H 0.456096 0.031090 9 C -0.339683 0.639776 10 H 0.482385 -0.098866 11 H 0.426439 -0.001669 12 C -1.053937 0.006867 13 H 0.241996 0.021916 14 H 0.210512 0.002247 15 H 0.323465 0.003948 16 O -0.475343 0.045062 17 O -0.564666 0.353624 18 H 0.252475 0.000019 19 O -0.568530 -0.000144 20 O -0.411858 0.006536 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.445496 -0.002792 5 C 1.155694 0.044010 7 C 0.766547 -0.020534 9 C 0.086756 0.638107 12 C -0.277964 0.034979 16 O -0.475343 0.045062 17 O -0.082281 0.254758 19 O -0.568530 -0.000144 20 O -0.159383 0.006554 APT charges: 1 1 C -2.404739 2 H 0.499647 3 H 0.653684 4 H 0.778981 5 C 0.252301 6 H 0.731795 7 C -0.253661 8 H 0.686956 9 C -0.388973 10 H 0.474696 11 H 0.803740 12 C -2.340352 13 H 0.731856 14 H 0.829616 15 H 0.418962 16 O -0.283334 17 O -0.620057 18 H 0.515148 19 O -0.398015 20 O -0.688253 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.472426 5 C 0.984096 7 C 0.433295 9 C 0.414767 12 C -0.359917 16 O -0.283334 17 O -0.145360 19 O -0.398015 20 O -0.173105 Electronic spatial extent (au): = 1212.4413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1090 Y= -1.2844 Z= -2.9158 Tot= 3.3737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.9970 YY= -62.4456 ZZ= -55.4759 XY= 2.1858 XZ= -0.5672 YZ= 3.6973 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6425 YY= -6.8061 ZZ= 0.1636 XY= 2.1858 XZ= -0.5672 YZ= 3.6973 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5191 YYY= -8.5831 ZZZ= 1.8882 XYY= 0.7985 XXY= 1.3653 XXZ= 3.8329 XZZ= -3.4873 YZZ= 6.3605 YYZ= -3.0271 XYZ= -2.4427 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -715.7287 YYYY= -473.3088 ZZZZ= -340.8165 XXXY= -4.0030 XXXZ= 0.9308 YYYX= 10.0242 YYYZ= -2.2949 ZZZX= -7.2607 ZZZY= 2.9056 XXYY= -195.9172 XXZZ= -177.1955 YYZZ= -140.8806 XXYZ= 2.1351 YYXZ= -1.4830 ZZXY= -1.4823 N-N= 5.199734534317D+02 E-N=-2.206601426490D+03 KE= 4.946334945685D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.194 3.357 88.942 -2.934 -3.924 99.865 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00110 -1.23428 -0.44042 -0.41171 2 H(1) 0.00007 0.31069 0.11086 0.10363 3 H(1) -0.00016 -0.72230 -0.25774 -0.24093 4 H(1) 0.00018 0.81550 0.29099 0.27202 5 C(13) 0.00255 2.86748 1.02319 0.95649 6 H(1) 0.00009 0.38708 0.13812 0.12912 7 C(13) -0.00762 -8.56429 -3.05595 -2.85674 8 H(1) 0.01527 68.23292 24.34720 22.76005 9 C(13) 0.07637 85.85499 30.63519 28.63814 10 H(1) -0.02185 -97.64511 -34.84220 -32.57090 11 H(1) -0.00287 -12.82941 -4.57785 -4.27943 12 C(13) -0.01007 -11.32423 -4.04077 -3.77736 13 H(1) 0.01778 79.48623 28.36266 26.51375 14 H(1) 0.00282 12.59053 4.49261 4.19975 15 H(1) 0.00335 14.98159 5.34580 4.99732 16 O(17) 0.01424 -8.63185 -3.08006 -2.87928 17 O(17) 0.03487 -21.13683 -7.54215 -7.05049 18 H(1) -0.00006 -0.26764 -0.09550 -0.08928 19 O(17) 0.00323 -1.95955 -0.69921 -0.65363 20 O(17) 0.00015 -0.08894 -0.03174 -0.02967 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002352 -0.002776 0.000424 2 Atom 0.003162 -0.001979 -0.001183 3 Atom 0.001213 -0.001771 0.000558 4 Atom 0.002187 -0.001688 -0.000499 5 Atom -0.000666 0.009793 -0.009128 6 Atom -0.002960 0.000714 0.002246 7 Atom -0.009261 0.004865 0.004397 8 Atom -0.001415 -0.006080 0.007496 9 Atom -0.318939 0.014664 0.304275 10 Atom -0.035114 0.017549 0.017564 11 Atom -0.038721 0.031283 0.007438 12 Atom 0.002008 -0.010485 0.008477 13 Atom 0.000842 -0.003885 0.003043 14 Atom 0.011769 -0.004708 -0.007060 15 Atom -0.004168 0.003292 0.000876 16 Atom -0.060793 0.189192 -0.128399 17 Atom -0.271004 0.594259 -0.323255 18 Atom 0.002676 0.002010 -0.004685 19 Atom 0.009061 0.002637 -0.011698 20 Atom -0.007507 -0.001174 0.008680 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000981 0.003509 -0.000044 2 Atom -0.000799 0.001898 -0.000807 3 Atom 0.000905 0.002571 0.000201 4 Atom 0.001541 0.002219 0.000515 5 Atom 0.030980 -0.009395 -0.023806 6 Atom 0.003745 0.002457 0.005505 7 Atom -0.004977 0.009260 -0.023926 8 Atom -0.001715 0.004834 -0.000019 9 Atom 0.144906 -0.190113 -0.513332 10 Atom 0.098035 -0.088716 -0.126196 11 Atom 0.024774 0.004276 0.021435 12 Atom -0.001971 -0.019223 -0.000876 13 Atom -0.001180 -0.007923 -0.001219 14 Atom -0.005539 -0.002196 -0.000343 15 Atom -0.005321 -0.005130 0.007566 16 Atom 0.243228 -0.053635 -0.053009 17 Atom 0.872118 -0.531398 -0.862291 18 Atom -0.004309 -0.002824 0.001075 19 Atom -0.014319 -0.000799 0.002390 20 Atom -0.013885 0.016978 -0.022735 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0032 -0.435 -0.155 -0.145 -0.3848 0.8420 0.3782 1 C(13) Bbb -0.0019 -0.249 -0.089 -0.083 -0.4663 -0.5309 0.7076 Bcc 0.0051 0.684 0.244 0.228 0.7965 0.0959 0.5969 Baa -0.0025 -1.340 -0.478 -0.447 -0.0938 0.7858 0.6113 2 H(1) Bbb -0.0015 -0.822 -0.293 -0.274 -0.3858 -0.5948 0.7053 Bcc 0.0041 2.162 0.771 0.721 0.9178 -0.1697 0.3590 Baa -0.0023 -1.202 -0.429 -0.401 -0.4982 0.7690 0.4006 3 H(1) Bbb -0.0013 -0.719 -0.257 -0.240 -0.4348 -0.6213 0.6519 Bcc 0.0036 1.921 0.685 0.641 0.7502 0.1506 0.6438 Baa -0.0023 -1.229 -0.438 -0.410 -0.4377 0.8491 0.2958 4 H(1) Bbb -0.0016 -0.849 -0.303 -0.283 -0.3081 -0.4507 0.8379 Bcc 0.0039 2.078 0.742 0.693 0.8447 0.2756 0.4588 Baa -0.0317 -4.253 -1.517 -1.419 -0.5313 0.6838 0.5002 5 C(13) Bbb -0.0150 -2.012 -0.718 -0.671 0.6395 -0.0635 0.7661 Bcc 0.0467 6.265 2.236 2.090 0.5556 0.7269 -0.4036 Baa -0.0055 -2.927 -1.045 -0.976 0.7336 -0.6417 0.2237 6 H(1) Bbb -0.0032 -1.690 -0.603 -0.564 -0.5820 -0.4232 0.6944 Bcc 0.0087 4.618 1.648 1.540 0.3509 0.6396 0.6839 Baa -0.0203 -2.730 -0.974 -0.911 -0.3223 0.6174 0.7176 7 C(13) Bbb -0.0107 -1.440 -0.514 -0.480 0.9150 0.3976 0.0688 Bcc 0.0311 4.170 1.488 1.391 0.2429 -0.6788 0.6930 Baa -0.0068 -3.654 -1.304 -1.219 0.4060 0.9037 -0.1357 8 H(1) Bbb -0.0028 -1.493 -0.533 -0.498 0.8188 -0.4257 -0.3853 Bcc 0.0096 5.147 1.836 1.717 0.4059 -0.0453 0.9128 Baa -0.3743 -50.222 -17.920 -16.752 -0.4098 0.7790 0.4746 9 C(13) Bbb -0.3722 -49.947 -17.822 -16.661 0.8855 0.2149 0.4119 Bcc 0.7465 100.169 35.743 33.413 -0.2189 -0.5890 0.7779 Baa -0.1130 -60.291 -21.513 -20.111 -0.5307 0.7604 0.3744 10 H(1) Bbb -0.1008 -53.802 -19.198 -17.946 0.7061 0.1524 0.6915 Bcc 0.2138 114.093 40.711 38.057 0.4688 0.6313 -0.6178 Baa -0.0467 -24.928 -8.895 -8.315 0.9479 -0.3147 0.0497 11 H(1) Bbb -0.0035 -1.862 -0.664 -0.621 -0.1850 -0.4168 0.8900 Bcc 0.0502 26.790 9.559 8.936 0.2594 0.8528 0.4533 Baa -0.0152 -2.035 -0.726 -0.679 0.7020 0.4051 0.5857 12 C(13) Bbb -0.0096 -1.285 -0.459 -0.429 -0.2989 0.9141 -0.2739 Bcc 0.0247 3.321 1.185 1.108 -0.6464 0.0172 0.7628 Baa -0.0070 -3.724 -1.329 -1.242 0.6592 0.4793 0.5794 13 H(1) Bbb -0.0030 -1.581 -0.564 -0.527 -0.3680 0.8776 -0.3074 Bcc 0.0099 5.305 1.893 1.770 -0.6558 -0.0106 0.7549 Baa -0.0079 -4.205 -1.500 -1.403 0.2338 0.4986 0.8347 14 H(1) Bbb -0.0058 -3.079 -1.099 -1.027 0.1905 0.8184 -0.5422 Bcc 0.0137 7.284 2.599 2.430 0.9534 -0.2858 -0.0964 Baa -0.0074 -3.971 -1.417 -1.325 0.8972 0.1526 0.4145 15 H(1) Bbb -0.0055 -2.928 -1.045 -0.977 0.1949 0.7054 -0.6815 Bcc 0.0129 6.899 2.462 2.301 -0.3964 0.6922 0.6031 Baa -0.2136 15.458 5.516 5.156 0.8456 -0.4799 0.2337 16 O(17) Bbb -0.1353 9.788 3.493 3.265 -0.1237 0.2497 0.9604 Bcc 0.3489 -25.246 -9.008 -8.421 0.5192 0.8411 -0.1518 Baa -0.8423 60.950 21.749 20.331 0.1678 0.4305 0.8869 17 O(17) Bbb -0.8117 58.733 20.957 19.591 0.8673 -0.4921 0.0748 Bcc 1.6540 -119.683 -42.706 -39.922 0.4686 0.7566 -0.4559 Baa -0.0057 -3.024 -1.079 -1.009 0.3502 0.0658 0.9344 18 H(1) Bbb -0.0017 -0.884 -0.316 -0.295 0.5833 0.7652 -0.2725 Bcc 0.0073 3.909 1.395 1.304 0.7329 -0.6404 -0.2296 Baa -0.0124 0.895 0.319 0.298 -0.1781 -0.3184 0.9311 19 O(17) Bbb -0.0083 0.601 0.214 0.200 0.6037 0.7119 0.3589 Bcc 0.0207 -1.495 -0.534 -0.499 0.7771 -0.6260 -0.0654 Baa -0.0195 1.413 0.504 0.471 0.0889 0.8009 0.5921 20 O(17) Bbb -0.0181 1.313 0.468 0.438 0.8952 0.1965 -0.4001 Bcc 0.0377 -2.725 -0.972 -0.909 0.4368 -0.5656 0.6995 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001449189 0.000259817 -0.000059116 2 1 0.002411195 -0.002554389 -0.000569895 3 1 0.000175929 0.000000370 0.004021232 4 1 0.002469349 0.003220766 -0.000794714 5 6 0.000392632 0.001136489 0.007086373 6 1 -0.001249990 0.002786487 0.000591007 7 6 -0.004180368 0.003265159 0.001914888 8 1 0.000269608 -0.000780785 0.003845230 9 6 -0.000254653 0.001424511 -0.004881208 10 1 -0.007459112 -0.008066665 0.004919328 11 1 -0.001191178 -0.003504218 -0.001280699 12 6 -0.000129011 0.000064773 0.000033840 13 1 -0.002118794 -0.001724149 0.003740038 14 1 -0.003668084 0.000616693 -0.002162696 15 1 0.000224832 0.003598944 0.001561487 16 8 0.013839032 -0.003490498 -0.003106874 17 8 -0.006705153 0.011940616 -0.012130662 18 1 0.007017019 0.007490804 -0.004729895 19 8 0.005394756 -0.004306779 0.014143335 20 8 -0.006687199 -0.011377947 -0.012141001 ------------------------------------------------------------------- Cartesian Forces: Max 0.014143335 RMS 0.005233508 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017286723 RMS 0.004050542 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.19804 0.00182 0.00215 0.00545 0.01101 Eigenvalues --- 0.01273 0.02353 0.02637 0.03465 0.03882 Eigenvalues --- 0.04351 0.04410 0.04594 0.05562 0.05665 Eigenvalues --- 0.05803 0.06539 0.07068 0.07543 0.09580 Eigenvalues --- 0.11024 0.11894 0.12303 0.13224 0.14205 Eigenvalues --- 0.14801 0.15017 0.16770 0.18166 0.18464 Eigenvalues --- 0.19647 0.22266 0.23895 0.25719 0.26550 Eigenvalues --- 0.28320 0.28711 0.30508 0.31024 0.31119 Eigenvalues --- 0.31766 0.32518 0.32912 0.33052 0.33287 Eigenvalues --- 0.33517 0.33624 0.34040 0.34311 0.43255 Eigenvalues --- 0.46464 0.51093 0.62702 1.34535 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 A28 1 -0.93928 0.14306 0.10472 0.10184 0.08406 D30 D17 A9 A16 D37 1 -0.07196 0.07110 -0.06397 -0.05897 0.05689 RFO step: Lambda0=4.160666163D-04 Lambda=-4.29785752D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03176675 RMS(Int)= 0.00022129 Iteration 2 RMS(Cart)= 0.00028860 RMS(Int)= 0.00002904 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06636 -0.00346 0.00000 -0.00973 -0.00973 2.05663 R2 2.07071 -0.00400 0.00000 -0.01212 -0.01212 2.05858 R3 2.06773 -0.00411 0.00000 -0.01175 -0.01175 2.05597 R4 2.87464 -0.00698 0.00000 -0.02033 -0.02033 2.85431 R5 2.07532 -0.00307 0.00000 -0.00795 -0.00795 2.06737 R6 2.94531 -0.00720 0.00000 -0.01714 -0.01714 2.92816 R7 2.71871 -0.01022 0.00000 -0.03145 -0.03145 2.68726 R8 2.08244 -0.00382 0.00000 -0.01163 -0.01163 2.07081 R9 2.86029 -0.00772 0.00000 -0.01965 -0.01965 2.84065 R10 2.71258 -0.01033 0.00000 -0.03054 -0.03054 2.68205 R11 2.06052 -0.00389 0.00000 -0.01037 -0.01037 2.05016 R12 2.85345 -0.00691 0.00000 -0.01493 -0.01493 2.83852 R13 2.23612 -0.01202 0.00000 0.02901 0.02901 2.26514 R14 2.08222 -0.00455 0.00000 -0.01446 -0.01446 2.06776 R15 2.06962 -0.00427 0.00000 -0.01260 -0.01260 2.05702 R16 2.07217 -0.00381 0.00000 -0.01089 -0.01089 2.06128 R17 2.69151 -0.01634 0.00000 -0.06906 -0.06906 2.62244 R18 1.85266 -0.01124 0.00000 -0.02469 -0.02469 1.82796 R19 2.75016 -0.01729 0.00000 -0.06370 -0.06370 2.68646 A1 1.88527 0.00063 0.00000 0.00085 0.00084 1.88611 A2 1.90541 0.00070 0.00000 0.00196 0.00196 1.90737 A3 1.94449 -0.00102 0.00000 -0.00677 -0.00677 1.93772 A4 1.89259 0.00051 0.00000 0.00307 0.00307 1.89565 A5 1.91402 -0.00036 0.00000 -0.00076 -0.00077 1.91325 A6 1.92100 -0.00039 0.00000 0.00189 0.00189 1.92289 A7 1.93507 0.00094 0.00000 0.00401 0.00393 1.93900 A8 1.99684 -0.00163 0.00000 -0.01069 -0.01071 1.98613 A9 1.87223 -0.00011 0.00000 0.00520 0.00520 1.87743 A10 1.90384 -0.00011 0.00000 -0.00654 -0.00655 1.89728 A11 1.88499 -0.00016 0.00000 0.00497 0.00495 1.88994 A12 1.86634 0.00114 0.00000 0.00420 0.00423 1.87058 A13 1.87999 0.00020 0.00000 -0.00635 -0.00645 1.87353 A14 1.94763 -0.00138 0.00000 -0.01342 -0.01348 1.93416 A15 1.93066 0.00076 0.00000 0.00743 0.00746 1.93812 A16 1.93448 0.00014 0.00000 -0.00289 -0.00303 1.93145 A17 1.78690 0.00028 0.00000 0.01066 0.01067 1.79756 A18 1.97577 0.00018 0.00000 0.00598 0.00601 1.98177 A19 1.98032 0.00060 0.00000 0.00160 0.00153 1.98184 A20 2.05256 -0.00167 0.00000 -0.01421 -0.01427 2.03829 A21 2.02471 0.00110 0.00000 0.00057 0.00050 2.02521 A22 1.92821 -0.00084 0.00000 -0.00103 -0.00104 1.92717 A23 1.94114 -0.00030 0.00000 -0.00034 -0.00035 1.94080 A24 1.96012 -0.00115 0.00000 -0.00943 -0.00945 1.95067 A25 1.87246 0.00081 0.00000 0.00659 0.00659 1.87905 A26 1.87486 0.00091 0.00000 0.00408 0.00407 1.87893 A27 1.88348 0.00072 0.00000 0.00101 0.00100 1.88447 A28 1.88552 -0.00280 0.00000 0.00658 0.00658 1.89210 A29 1.76384 -0.00123 0.00000 0.00766 0.00766 1.77150 A30 1.92258 -0.00348 0.00000 0.00434 0.00434 1.92692 A31 1.78078 -0.00146 0.00000 0.01392 0.01392 1.79470 D1 3.13297 0.00027 0.00000 0.00300 0.00302 3.13599 D2 -0.98833 -0.00036 0.00000 -0.01069 -0.01069 -0.99902 D3 1.07864 0.00001 0.00000 -0.00827 -0.00829 1.07034 D4 -1.06393 0.00018 0.00000 -0.00071 -0.00069 -1.06463 D5 1.09795 -0.00045 0.00000 -0.01440 -0.01440 1.08355 D6 -3.11826 -0.00008 0.00000 -0.01199 -0.01200 -3.13027 D7 1.01676 0.00034 0.00000 0.00374 0.00376 1.02053 D8 -3.10454 -0.00029 0.00000 -0.00995 -0.00995 -3.11448 D9 -1.03757 0.00008 0.00000 -0.00753 -0.00755 -1.04511 D10 -1.07516 -0.00063 0.00000 -0.02594 -0.02593 -1.10109 D11 3.08096 -0.00007 0.00000 -0.00978 -0.00984 3.07112 D12 0.86463 0.00017 0.00000 -0.01314 -0.01317 0.85147 D13 1.10334 -0.00066 0.00000 -0.03370 -0.03363 1.06970 D14 -1.02373 -0.00010 0.00000 -0.01754 -0.01754 -1.04127 D15 3.04314 0.00014 0.00000 -0.02090 -0.02087 3.02226 D16 3.13772 -0.00030 0.00000 -0.02895 -0.02892 3.10880 D17 1.01065 0.00026 0.00000 -0.01279 -0.01283 0.99783 D18 -1.20567 0.00050 0.00000 -0.01615 -0.01615 -1.22182 D19 2.92705 0.00126 0.00000 0.01535 0.01534 2.94240 D20 0.84035 0.00029 0.00000 0.00505 0.00505 0.84540 D21 -1.20649 -0.00009 0.00000 0.00796 0.00796 -1.19853 D22 -2.37296 -0.00025 0.00000 -0.02944 -0.02941 -2.40237 D23 1.46627 -0.00076 0.00000 -0.01407 -0.01406 1.45221 D24 1.81493 0.00034 0.00000 -0.01046 -0.01047 1.80446 D25 -0.62903 -0.00018 0.00000 0.00490 0.00488 -0.62415 D26 -0.18136 -0.00021 0.00000 -0.02557 -0.02557 -0.20693 D27 -2.62532 -0.00072 0.00000 -0.01020 -0.01021 -2.63553 D28 1.40625 -0.00063 0.00000 -0.00867 -0.00868 1.39757 D29 -2.87770 0.00005 0.00000 -0.00740 -0.00739 -2.88509 D30 -0.79442 0.00047 0.00000 -0.00134 -0.00134 -0.79576 D31 1.23325 -0.00003 0.00000 -0.01482 -0.01480 1.21845 D32 -2.97253 0.00025 0.00000 -0.00747 -0.00746 -2.97999 D33 -0.85960 0.00016 0.00000 -0.01300 -0.01299 -0.87259 D34 -1.19325 -0.00032 0.00000 0.00074 0.00073 -1.19252 D35 0.88415 -0.00004 0.00000 0.00809 0.00807 0.89222 D36 2.99708 -0.00013 0.00000 0.00255 0.00254 2.99963 D37 0.88365 -0.00009 0.00000 -0.00096 -0.00096 0.88268 D38 -1.21664 0.00165 0.00000 0.01549 0.01549 -1.20115 Item Value Threshold Converged? Maximum Force 0.017287 0.000450 NO RMS Force 0.004051 0.000300 NO Maximum Displacement 0.098680 0.001800 NO RMS Displacement 0.031744 0.001200 NO Predicted change in Energy=-1.987671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060117 -0.799615 -1.052116 2 1 0 -2.614313 0.069334 -0.702493 3 1 0 -1.985255 -0.738410 -2.137170 4 1 0 -2.607438 -1.703266 -0.792223 5 6 0 -0.675613 -0.837722 -0.449527 6 1 0 -0.119431 -1.713856 -0.795791 7 6 0 0.166439 0.430904 -0.736817 8 1 0 0.311341 0.488127 -1.821514 9 6 0 1.490168 0.365460 -0.027533 10 1 0 1.108171 -0.393762 1.005493 11 1 0 1.781963 1.303350 0.433139 12 6 0 2.585951 -0.403434 -0.708935 13 1 0 2.927366 0.128776 -1.601954 14 1 0 3.444513 -0.530979 -0.052049 15 1 0 2.251331 -1.393441 -1.021535 16 8 0 -0.824087 -0.932546 0.961556 17 8 0 0.414212 -1.228644 1.513604 18 1 0 -1.099835 1.154207 1.304746 19 8 0 -0.572363 1.608545 -0.451015 20 8 0 -0.561897 1.873495 0.945649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088321 0.000000 3 H 1.089355 1.762516 0.000000 4 H 1.087975 1.774883 1.768316 0.000000 5 C 1.510435 2.155295 2.138496 2.144424 0.000000 6 H 2.160509 3.068046 2.496416 2.488032 1.094006 7 C 2.563424 2.804371 2.821006 3.500307 1.549516 8 H 2.806076 3.160228 2.622667 3.792217 2.148092 9 C 3.874493 4.170135 4.212798 4.653467 2.513232 10 H 3.799542 4.121718 4.423166 4.330396 2.344370 11 H 4.624934 4.705284 4.996719 5.459678 3.376828 12 C 4.675540 5.221714 4.800832 5.354230 3.300560 13 H 5.102864 5.614514 5.017202 5.886094 3.904314 14 H 5.601183 6.123139 5.820064 6.208722 4.150605 15 H 4.352257 5.090775 4.429714 4.874034 3.033648 16 O 2.366498 2.641540 3.314831 2.617267 1.422038 17 O 3.590165 3.970868 4.396126 3.830466 2.279127 18 H 3.208482 2.738540 4.026506 3.851661 2.687977 19 O 2.893781 2.569430 3.216765 3.902056 2.448445 20 O 3.658038 3.191203 4.283896 4.471873 3.051253 6 7 8 9 10 6 H 0.000000 7 C 2.164532 0.000000 8 H 2.467063 1.095827 0.000000 9 C 2.739450 1.503205 2.150128 0.000000 10 H 2.548388 2.145362 3.066697 1.337715 0.000000 11 H 3.772148 2.177125 2.812610 1.084896 1.913576 12 C 3.007298 2.559479 2.684504 1.502081 2.263446 13 H 3.650776 2.909031 2.649704 2.144845 3.222002 14 H 3.828061 3.484235 3.739833 2.150272 2.568213 15 H 2.402944 2.784973 2.818480 2.158968 2.532787 16 O 2.048232 2.392616 3.324603 2.831765 2.006450 17 O 2.419403 2.807113 3.752452 2.464539 1.198659 18 H 3.687714 2.508904 3.494078 3.017483 2.713126 19 O 3.370811 1.419277 1.978518 2.445124 2.992464 20 O 4.012166 2.332860 3.215428 2.726210 2.816587 11 12 13 14 15 11 H 0.000000 12 C 2.205412 0.000000 13 H 2.614034 1.094210 0.000000 14 H 2.522745 1.088529 1.762079 0.000000 15 H 3.099849 1.090781 1.763819 1.762790 0.000000 16 O 3.474183 3.833909 4.665982 4.405633 3.688261 17 O 3.073945 3.215136 4.226728 3.481484 3.135138 18 H 3.014415 4.479528 5.071367 5.033075 4.809616 19 O 2.533322 3.753602 3.970199 4.568591 4.160608 20 O 2.466052 4.222677 4.659322 4.777889 4.738875 16 17 18 19 20 16 O 0.000000 17 O 1.387737 0.000000 18 H 2.132687 2.830890 0.000000 19 O 2.918196 3.589247 1.888742 0.000000 20 O 2.818308 3.301306 0.967317 1.421612 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051413 -0.817574 -1.051522 2 1 0 -2.619008 0.037031 -0.688303 3 1 0 -1.981762 -0.740644 -2.135922 4 1 0 -2.582242 -1.733838 -0.801782 5 6 0 -0.664164 -0.840018 -0.454487 6 1 0 -0.094449 -1.701818 -0.814452 7 6 0 0.155021 0.446543 -0.727796 8 1 0 0.294770 0.520685 -1.812144 9 6 0 1.482380 0.394307 -0.024224 10 1 0 1.117348 -0.385038 0.999913 11 1 0 1.759897 1.330829 0.447911 12 6 0 2.588501 -0.346582 -0.719801 13 1 0 2.917366 0.203244 -1.606838 14 1 0 3.451623 -0.468163 -0.067779 15 1 0 2.269621 -1.337914 -1.044421 16 8 0 -0.805594 -0.956164 0.955725 17 8 0 0.439680 -1.238365 1.499296 18 1 0 -1.115579 1.120809 1.327815 19 8 0 -0.602661 1.607459 -0.423594 20 8 0 -0.591367 1.853914 0.976446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7880762 1.4469073 1.2415509 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 525.7371110669 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 525.7243030722 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.006899 -0.001563 -0.010042 Ang= -1.41 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.819939679 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121750 0.000020286 -0.000014548 2 1 -0.000022414 -0.000022858 0.000024848 3 1 0.000002822 0.000063883 -0.000010838 4 1 -0.000014804 -0.000031088 -0.000023827 5 6 -0.000049202 -0.000114968 -0.000382138 6 1 -0.000076919 0.000033789 -0.000124345 7 6 0.000071838 0.000009985 -0.000391072 8 1 0.000113171 -0.000111067 0.000004145 9 6 0.000169628 0.000311135 -0.000024616 10 1 0.000153532 0.000093176 0.000243466 11 1 0.000068329 0.000085775 -0.000179515 12 6 0.000123316 0.000081570 -0.000156362 13 1 0.000020127 -0.000026440 -0.000058531 14 1 0.000018592 -0.000010958 0.000032118 15 1 -0.000006197 -0.000027945 0.000036612 16 8 -0.001034594 0.000211054 -0.000115900 17 8 0.000792268 -0.000830710 0.001020873 18 1 -0.000217650 -0.000285218 0.000256532 19 8 -0.000099948 -0.000032724 -0.001464835 20 8 0.000109854 0.000583322 0.001327932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464835 RMS 0.000379966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002390397 RMS 0.000489420 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.19576 0.00150 0.00212 0.00537 0.00986 Eigenvalues --- 0.01148 0.02345 0.02633 0.03462 0.03870 Eigenvalues --- 0.04348 0.04394 0.04579 0.05561 0.05660 Eigenvalues --- 0.05801 0.06538 0.07065 0.07544 0.09578 Eigenvalues --- 0.11024 0.11892 0.12303 0.13225 0.14205 Eigenvalues --- 0.14798 0.15016 0.16770 0.18303 0.18593 Eigenvalues --- 0.19695 0.22435 0.23891 0.25862 0.26645 Eigenvalues --- 0.28347 0.28763 0.30516 0.31019 0.31486 Eigenvalues --- 0.31867 0.32524 0.32912 0.33040 0.33274 Eigenvalues --- 0.33513 0.33622 0.34045 0.34349 0.43388 Eigenvalues --- 0.46635 0.51109 0.62697 1.35735 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 A28 1 0.94154 -0.13517 -0.10230 -0.10049 -0.08244 D30 D17 A9 A16 D37 1 0.07125 -0.07044 0.06243 0.05799 -0.05611 RFO step: Lambda0=4.525499091D-06 Lambda=-5.37029969D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01565155 RMS(Int)= 0.00018750 Iteration 2 RMS(Cart)= 0.00019810 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05663 0.00000 0.00000 -0.00009 -0.00009 2.05654 R2 2.05858 0.00001 0.00000 -0.00006 -0.00006 2.05852 R3 2.05597 0.00003 0.00000 -0.00011 -0.00011 2.05586 R4 2.85431 0.00016 0.00000 0.00073 0.00073 2.85504 R5 2.06737 -0.00003 0.00000 -0.00019 -0.00019 2.06718 R6 2.92816 0.00079 0.00000 0.00023 0.00023 2.92839 R7 2.68726 0.00118 0.00000 0.00155 0.00155 2.68881 R8 2.07081 0.00000 0.00000 -0.00004 -0.00004 2.07077 R9 2.84065 0.00016 0.00000 0.00128 0.00128 2.84192 R10 2.68205 0.00035 0.00000 -0.00012 -0.00012 2.68193 R11 2.05016 0.00002 0.00000 0.00007 0.00007 2.05022 R12 2.83852 0.00017 0.00000 0.00097 0.00097 2.83949 R13 2.26514 0.00005 0.00000 0.00352 0.00352 2.26866 R14 2.06776 0.00004 0.00000 -0.00004 -0.00004 2.06772 R15 2.05702 0.00004 0.00000 -0.00007 -0.00007 2.05695 R16 2.06128 0.00002 0.00000 0.00002 0.00002 2.06130 R17 2.62244 0.00150 0.00000 0.00408 0.00408 2.62652 R18 1.82796 0.00043 0.00000 0.00112 0.00112 1.82908 R19 2.68646 0.00161 0.00000 0.00678 0.00678 2.69324 A1 1.88611 -0.00001 0.00000 -0.00130 -0.00130 1.88481 A2 1.90737 -0.00002 0.00000 -0.00016 -0.00016 1.90720 A3 1.93772 0.00001 0.00000 -0.00059 -0.00059 1.93713 A4 1.89565 0.00000 0.00000 0.00098 0.00098 1.89663 A5 1.91325 -0.00001 0.00000 0.00034 0.00034 1.91359 A6 1.92289 0.00002 0.00000 0.00073 0.00073 1.92363 A7 1.93900 0.00025 0.00000 -0.00063 -0.00063 1.93837 A8 1.98613 -0.00082 0.00000 -0.00112 -0.00112 1.98501 A9 1.87743 -0.00064 0.00000 -0.00272 -0.00272 1.87472 A10 1.89728 0.00007 0.00000 -0.00064 -0.00065 1.89664 A11 1.88994 -0.00012 0.00000 0.00279 0.00278 1.89272 A12 1.87058 0.00132 0.00000 0.00266 0.00266 1.87324 A13 1.87353 -0.00034 0.00000 -0.00135 -0.00135 1.87219 A14 1.93416 0.00113 0.00000 0.00243 0.00243 1.93659 A15 1.93812 -0.00044 0.00000 0.00052 0.00051 1.93863 A16 1.93145 -0.00042 0.00000 -0.00298 -0.00298 1.92847 A17 1.79756 0.00024 0.00000 0.00152 0.00152 1.79909 A18 1.98177 -0.00028 0.00000 -0.00041 -0.00041 1.98136 A19 1.98184 -0.00003 0.00000 -0.00197 -0.00198 1.97986 A20 2.03829 -0.00001 0.00000 -0.00136 -0.00137 2.03691 A21 2.02521 -0.00004 0.00000 -0.00190 -0.00191 2.02330 A22 1.92717 0.00008 0.00000 0.00070 0.00070 1.92786 A23 1.94080 -0.00002 0.00000 -0.00043 -0.00043 1.94036 A24 1.95067 -0.00004 0.00000 -0.00083 -0.00083 1.94985 A25 1.87905 0.00000 0.00000 0.00078 0.00078 1.87983 A26 1.87893 -0.00001 0.00000 0.00024 0.00024 1.87917 A27 1.88447 -0.00001 0.00000 -0.00040 -0.00040 1.88407 A28 1.89210 0.00239 0.00000 0.00261 0.00261 1.89471 A29 1.77150 0.00047 0.00000 -0.00153 -0.00153 1.76997 A30 1.92692 0.00024 0.00000 -0.00142 -0.00142 1.92551 A31 1.79470 0.00019 0.00000 0.00045 0.00045 1.79515 D1 3.13599 -0.00005 0.00000 -0.02623 -0.02623 3.10975 D2 -0.99902 -0.00037 0.00000 -0.02841 -0.02841 -1.02744 D3 1.07034 0.00035 0.00000 -0.02760 -0.02760 1.04275 D4 -1.06463 -0.00006 0.00000 -0.02800 -0.02800 -1.09262 D5 1.08355 -0.00039 0.00000 -0.03018 -0.03018 1.05337 D6 -3.13027 0.00034 0.00000 -0.02936 -0.02936 3.12355 D7 1.02053 -0.00005 0.00000 -0.02613 -0.02613 0.99440 D8 -3.11448 -0.00037 0.00000 -0.02831 -0.02831 3.14040 D9 -1.04511 0.00035 0.00000 -0.02749 -0.02749 -1.07261 D10 -1.10109 -0.00002 0.00000 -0.01410 -0.01410 -1.11519 D11 3.07112 0.00004 0.00000 -0.01104 -0.01104 3.06008 D12 0.85147 -0.00013 0.00000 -0.01277 -0.01278 0.83869 D13 1.06970 -0.00022 0.00000 -0.01621 -0.01621 1.05349 D14 -1.04127 -0.00017 0.00000 -0.01315 -0.01315 -1.05443 D15 3.02226 -0.00034 0.00000 -0.01489 -0.01489 3.00738 D16 3.10880 0.00038 0.00000 -0.01184 -0.01184 3.09697 D17 0.99783 0.00044 0.00000 -0.00878 -0.00878 0.98905 D18 -1.22182 0.00026 0.00000 -0.01052 -0.01052 -1.23234 D19 2.94240 -0.00025 0.00000 0.00583 0.00583 2.94823 D20 0.84540 -0.00012 0.00000 0.00656 0.00657 0.85197 D21 -1.19853 -0.00084 0.00000 0.00447 0.00446 -1.19406 D22 -2.40237 -0.00012 0.00000 -0.00817 -0.00817 -2.41054 D23 1.45221 -0.00002 0.00000 -0.00076 -0.00076 1.45145 D24 1.80446 -0.00015 0.00000 -0.00613 -0.00613 1.79833 D25 -0.62415 -0.00005 0.00000 0.00128 0.00128 -0.62287 D26 -0.20693 -0.00001 0.00000 -0.00582 -0.00582 -0.21275 D27 -2.63553 0.00010 0.00000 0.00159 0.00158 -2.63395 D28 1.39757 0.00044 0.00000 -0.00640 -0.00640 1.39117 D29 -2.88509 -0.00001 0.00000 -0.00693 -0.00693 -2.89202 D30 -0.79576 -0.00051 0.00000 -0.00977 -0.00977 -0.80553 D31 1.21845 -0.00008 0.00000 -0.01737 -0.01737 1.20108 D32 -2.97999 -0.00004 0.00000 -0.01622 -0.01621 -2.99621 D33 -0.87259 -0.00009 0.00000 -0.01760 -0.01760 -0.89019 D34 -1.19252 0.00003 0.00000 -0.00975 -0.00976 -1.20228 D35 0.89222 0.00006 0.00000 -0.00860 -0.00860 0.88362 D36 2.99963 0.00001 0.00000 -0.00998 -0.00998 2.98964 D37 0.88268 0.00047 0.00000 0.00549 0.00549 0.88818 D38 -1.20115 0.00002 0.00000 0.01319 0.01319 -1.18796 Item Value Threshold Converged? Maximum Force 0.002390 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.076261 0.001800 NO RMS Displacement 0.015655 0.001200 NO Predicted change in Energy=-2.487175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.063091 -0.793672 -1.046995 2 1 0 -2.621713 0.060439 -0.669138 3 1 0 -1.993896 -0.698054 -2.129903 4 1 0 -2.603085 -1.708398 -0.811966 5 6 0 -0.675320 -0.838994 -0.451490 6 1 0 -0.123970 -1.714872 -0.805722 7 6 0 0.168667 0.428314 -0.739570 8 1 0 0.319239 0.479332 -1.823780 9 6 0 1.491399 0.367248 -0.026612 10 1 0 1.110578 -0.391344 1.011180 11 1 0 1.782941 1.310357 0.423528 12 6 0 2.588536 -0.404470 -0.703757 13 1 0 2.919249 0.114770 -1.608338 14 1 0 3.452419 -0.514782 -0.050802 15 1 0 2.258860 -1.402183 -0.996522 16 8 0 -0.820860 -0.939352 0.960343 17 8 0 0.419644 -1.235155 1.513024 18 1 0 -1.105497 1.147096 1.293876 19 8 0 -0.570464 1.607665 -0.462101 20 8 0 -0.572527 1.872580 0.938260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088274 0.000000 3 H 1.089321 1.761619 0.000000 4 H 1.087914 1.774692 1.768859 0.000000 5 C 1.510824 2.155179 2.139059 2.145247 0.000000 6 H 2.160327 3.067426 2.506790 2.479131 1.093906 7 C 2.562909 2.815407 2.806850 3.500484 1.549636 8 H 2.810592 3.187142 2.613531 3.788127 2.147163 9 C 3.875992 4.174286 4.207848 4.657241 2.515992 10 H 3.803962 4.117958 4.426989 4.341634 2.351431 11 H 4.623995 4.707142 4.981789 5.465945 3.380593 12 C 4.680483 5.231065 4.808198 5.353958 3.302303 13 H 5.095496 5.620259 5.007166 5.869781 3.894726 14 H 5.611687 6.132561 5.832546 6.218780 4.159795 15 H 4.364871 5.105531 4.457161 4.875074 3.037047 16 O 2.365114 2.626378 3.314190 2.628467 1.422859 17 O 3.593408 3.961092 4.402791 3.842711 2.283683 18 H 3.187984 2.707981 3.989498 3.851129 2.678789 19 O 2.887292 2.577673 3.181834 3.905155 2.448928 20 O 3.643064 3.172814 4.247596 4.473239 3.048706 6 7 8 9 10 6 H 0.000000 7 C 2.164084 0.000000 8 H 2.459148 1.095804 0.000000 9 C 2.748028 1.503881 2.148566 0.000000 10 H 2.564560 2.150386 3.069413 1.340708 0.000000 11 H 3.781452 2.176391 2.807743 1.084932 1.921768 12 C 3.014174 2.559409 2.680535 1.502592 2.263965 13 H 3.640462 2.901511 2.634269 2.145777 3.223246 14 H 3.847165 3.485234 3.734774 2.150386 2.574347 15 H 2.410822 2.790278 2.826055 2.158844 2.524126 16 O 2.050871 2.395700 3.326234 2.833342 2.008320 17 O 2.429451 2.811459 3.752841 2.467152 1.200523 18 H 3.682740 2.505004 3.492215 3.015911 2.712509 19 O 3.369968 1.419216 1.979616 2.445315 2.998749 20 O 4.014037 2.334606 3.219511 2.730713 2.821970 11 12 13 14 15 11 H 0.000000 12 C 2.204628 0.000000 13 H 2.617079 1.094188 0.000000 14 H 2.518587 1.088491 1.762533 0.000000 15 H 3.098534 1.090793 1.763966 1.762512 0.000000 16 O 3.482691 3.831359 4.658080 4.411756 3.678072 17 O 3.086294 3.210647 4.220572 3.487437 3.115837 18 H 3.021131 4.477027 5.068246 5.034341 4.802462 19 O 2.532044 3.753181 3.964933 4.567005 4.165317 20 O 2.475737 4.227705 4.665571 4.783088 4.741751 16 17 18 19 20 16 O 0.000000 17 O 1.389894 0.000000 18 H 2.132024 2.837111 0.000000 19 O 2.928027 3.600425 1.892575 0.000000 20 O 2.822963 3.312518 0.967909 1.425199 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052091 -0.802862 -1.055794 2 1 0 -2.627555 0.026335 -0.648837 3 1 0 -1.991058 -0.672185 -2.135525 4 1 0 -2.570198 -1.736357 -0.846728 5 6 0 -0.660372 -0.835378 -0.468726 6 1 0 -0.091562 -1.687222 -0.852712 7 6 0 0.153475 0.458926 -0.721320 8 1 0 0.296853 0.546908 -1.804135 9 6 0 1.481175 0.405573 -0.017031 10 1 0 1.123163 -0.393207 0.998487 11 1 0 1.754062 1.340596 0.460820 12 6 0 2.591510 -0.319892 -0.723175 13 1 0 2.905515 0.234453 -1.612754 14 1 0 3.461251 -0.430923 -0.078167 15 1 0 2.282592 -1.315217 -1.045244 16 8 0 -0.795800 -0.982707 0.939989 17 8 0 0.454050 -1.267507 1.477176 18 1 0 -1.125134 1.085463 1.339665 19 8 0 -0.610275 1.612174 -0.403704 20 8 0 -0.610489 1.833435 1.004215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7890730 1.4463328 1.2382799 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 525.4215577239 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 525.4087278407 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.008533 -0.000537 -0.002962 Ang= -1.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.819952276 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7583 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7583, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022033 -0.000010911 -0.000042032 2 1 -0.000018195 0.000021996 -0.000002867 3 1 -0.000007946 -0.000046947 -0.000029737 4 1 -0.000027786 -0.000017649 0.000029068 5 6 0.000058333 0.000063137 -0.000031247 6 1 0.000061779 -0.000044658 0.000119137 7 6 0.000068555 -0.000165422 0.000163376 8 1 -0.000109599 0.000104097 -0.000033988 9 6 0.000044516 -0.000055876 -0.000127231 10 1 -0.000075281 -0.000005097 -0.000091742 11 1 -0.000059629 -0.000037607 0.000168834 12 6 -0.000063517 -0.000044100 0.000058513 13 1 0.000037879 0.000030015 -0.000010195 14 1 0.000037091 0.000001937 0.000010139 15 1 -0.000004904 -0.000020184 -0.000029751 16 8 0.000127836 0.000018369 0.000097802 17 8 -0.000083334 0.000191082 -0.000241990 18 1 -0.000000645 0.000005643 -0.000069039 19 8 -0.000062712 0.000086594 0.000421826 20 8 0.000055524 -0.000074418 -0.000358876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421826 RMS 0.000105100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798043 RMS 0.000154881 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.19659 0.00093 0.00213 0.00545 0.01087 Eigenvalues --- 0.01246 0.02356 0.02641 0.03464 0.03877 Eigenvalues --- 0.04349 0.04402 0.04587 0.05561 0.05663 Eigenvalues --- 0.05801 0.06539 0.07067 0.07544 0.09577 Eigenvalues --- 0.11024 0.11893 0.12303 0.13226 0.14205 Eigenvalues --- 0.14799 0.15017 0.16770 0.18299 0.18581 Eigenvalues --- 0.19693 0.22427 0.23893 0.25852 0.26642 Eigenvalues --- 0.28345 0.28758 0.30517 0.31024 0.31465 Eigenvalues --- 0.31853 0.32530 0.32912 0.33047 0.33281 Eigenvalues --- 0.33516 0.33630 0.34048 0.34347 0.43375 Eigenvalues --- 0.46624 0.51107 0.62698 1.35801 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 A28 1 0.94076 -0.13648 -0.10268 -0.10040 -0.08256 D17 D30 A9 A16 D37 1 -0.07185 0.07005 0.06216 0.05757 -0.05553 RFO step: Lambda0=4.100674863D-07 Lambda=-1.03010419D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00722646 RMS(Int)= 0.00004052 Iteration 2 RMS(Cart)= 0.00004274 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05654 0.00003 0.00000 0.00008 0.00008 2.05661 R2 2.05852 0.00003 0.00000 0.00008 0.00008 2.05860 R3 2.05586 0.00003 0.00000 0.00013 0.00013 2.05599 R4 2.85504 0.00005 0.00000 -0.00007 -0.00007 2.85498 R5 2.06718 0.00003 0.00000 0.00004 0.00004 2.06723 R6 2.92839 -0.00021 0.00000 0.00005 0.00005 2.92843 R7 2.68881 -0.00025 0.00000 0.00006 0.00006 2.68887 R8 2.07077 0.00002 0.00000 0.00005 0.00005 2.07082 R9 2.84192 0.00003 0.00000 -0.00025 -0.00025 2.84167 R10 2.68193 0.00002 0.00000 0.00048 0.00048 2.68241 R11 2.05022 0.00002 0.00000 0.00003 0.00003 2.05025 R12 2.83949 0.00001 0.00000 -0.00020 -0.00020 2.83928 R13 2.26866 -0.00001 0.00000 0.00016 0.00016 2.26882 R14 2.06772 0.00003 0.00000 0.00009 0.00009 2.06781 R15 2.05695 0.00004 0.00000 0.00013 0.00013 2.05708 R16 2.06130 0.00003 0.00000 0.00005 0.00005 2.06135 R17 2.62652 -0.00031 0.00000 -0.00036 -0.00036 2.62616 R18 1.82908 -0.00003 0.00000 -0.00009 -0.00009 1.82900 R19 2.69324 -0.00043 0.00000 -0.00124 -0.00124 2.69199 A1 1.88481 0.00000 0.00000 0.00064 0.00064 1.88545 A2 1.90720 -0.00001 0.00000 -0.00001 -0.00001 1.90719 A3 1.93713 0.00001 0.00000 0.00028 0.00028 1.93741 A4 1.89663 -0.00001 0.00000 -0.00043 -0.00043 1.89620 A5 1.91359 0.00001 0.00000 -0.00015 -0.00015 1.91345 A6 1.92363 0.00000 0.00000 -0.00033 -0.00033 1.92329 A7 1.93837 -0.00010 0.00000 0.00035 0.00035 1.93872 A8 1.98501 0.00032 0.00000 0.00062 0.00062 1.98563 A9 1.87472 0.00020 0.00000 0.00107 0.00107 1.87579 A10 1.89664 -0.00002 0.00000 0.00044 0.00044 1.89708 A11 1.89272 0.00004 0.00000 -0.00140 -0.00140 1.89132 A12 1.87324 -0.00047 0.00000 -0.00126 -0.00126 1.87197 A13 1.87219 0.00015 0.00000 0.00069 0.00069 1.87288 A14 1.93659 -0.00037 0.00000 -0.00084 -0.00084 1.93575 A15 1.93863 0.00010 0.00000 -0.00039 -0.00039 1.93824 A16 1.92847 0.00014 0.00000 0.00141 0.00141 1.92989 A17 1.79909 -0.00011 0.00000 -0.00088 -0.00088 1.79821 A18 1.98136 0.00012 0.00000 0.00011 0.00011 1.98147 A19 1.97986 0.00000 0.00000 0.00066 0.00066 1.98052 A20 2.03691 0.00004 0.00000 0.00071 0.00071 2.03762 A21 2.02330 0.00002 0.00000 0.00086 0.00086 2.02416 A22 1.92786 0.00000 0.00000 -0.00008 -0.00008 1.92778 A23 1.94036 0.00001 0.00000 0.00010 0.00010 1.94047 A24 1.94985 0.00002 0.00000 0.00029 0.00029 1.95013 A25 1.87983 -0.00002 0.00000 -0.00040 -0.00040 1.87943 A26 1.87917 0.00000 0.00000 -0.00005 -0.00005 1.87913 A27 1.88407 0.00000 0.00000 0.00011 0.00011 1.88418 A28 1.89471 -0.00080 0.00000 -0.00119 -0.00119 1.89352 A29 1.76997 -0.00023 0.00000 0.00017 0.00017 1.77014 A30 1.92551 -0.00009 0.00000 0.00052 0.00052 1.92603 A31 1.79515 -0.00011 0.00000 -0.00059 -0.00059 1.79456 D1 3.10975 0.00000 0.00000 0.01169 0.01169 3.12144 D2 -1.02744 0.00014 0.00000 0.01301 0.01301 -1.01442 D3 1.04275 -0.00012 0.00000 0.01253 0.01253 1.05528 D4 -1.09262 0.00002 0.00000 0.01256 0.01256 -1.08006 D5 1.05337 0.00016 0.00000 0.01388 0.01388 1.06726 D6 3.12355 -0.00010 0.00000 0.01340 0.01340 3.13696 D7 0.99440 0.00001 0.00000 0.01174 0.01174 1.00614 D8 3.14040 0.00015 0.00000 0.01306 0.01306 -3.12973 D9 -1.07261 -0.00011 0.00000 0.01258 0.01258 -1.06003 D10 -1.11519 0.00006 0.00000 0.00671 0.00671 -1.10848 D11 3.06008 0.00002 0.00000 0.00504 0.00504 3.06511 D12 0.83869 0.00007 0.00000 0.00586 0.00586 0.84455 D13 1.05349 0.00015 0.00000 0.00795 0.00795 1.06144 D14 -1.05443 0.00011 0.00000 0.00628 0.00628 -1.04814 D15 3.00738 0.00016 0.00000 0.00710 0.00710 3.01447 D16 3.09697 -0.00006 0.00000 0.00585 0.00585 3.10281 D17 0.98905 -0.00010 0.00000 0.00418 0.00418 0.99323 D18 -1.23234 -0.00005 0.00000 0.00500 0.00500 -1.22734 D19 2.94823 0.00007 0.00000 -0.00299 -0.00299 2.94524 D20 0.85197 0.00005 0.00000 -0.00324 -0.00324 0.84873 D21 -1.19406 0.00030 0.00000 -0.00236 -0.00236 -1.19642 D22 -2.41054 0.00012 0.00000 0.00378 0.00378 -2.40675 D23 1.45145 0.00004 0.00000 0.00065 0.00065 1.45210 D24 1.79833 0.00009 0.00000 0.00255 0.00255 1.80088 D25 -0.62287 0.00000 0.00000 -0.00058 -0.00058 -0.62345 D26 -0.21275 0.00006 0.00000 0.00265 0.00265 -0.21010 D27 -2.63395 -0.00003 0.00000 -0.00048 -0.00048 -2.63443 D28 1.39117 -0.00015 0.00000 0.00254 0.00253 1.39371 D29 -2.89202 0.00001 0.00000 0.00270 0.00270 -2.88932 D30 -0.80553 0.00017 0.00000 0.00391 0.00391 -0.80162 D31 1.20108 0.00007 0.00000 0.00819 0.00819 1.20926 D32 -2.99621 0.00004 0.00000 0.00770 0.00770 -2.98851 D33 -0.89019 0.00006 0.00000 0.00811 0.00811 -0.88208 D34 -1.20228 -0.00002 0.00000 0.00506 0.00506 -1.19722 D35 0.88362 -0.00004 0.00000 0.00457 0.00457 0.88820 D36 2.98964 -0.00002 0.00000 0.00498 0.00498 2.99463 D37 0.88818 -0.00013 0.00000 -0.00221 -0.00221 0.88596 D38 -1.18796 -0.00002 0.00000 -0.00419 -0.00419 -1.19215 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.035219 0.001800 NO RMS Displacement 0.007226 0.001200 NO Predicted change in Energy=-4.956727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062123 -0.796296 -1.049566 2 1 0 -2.618675 0.064858 -0.684753 3 1 0 -1.990285 -0.716691 -2.133641 4 1 0 -2.605632 -1.705934 -0.802862 5 6 0 -0.675734 -0.838396 -0.450705 6 1 0 -0.122339 -1.714669 -0.800819 7 6 0 0.167713 0.429354 -0.738545 8 1 0 0.315611 0.483246 -1.823013 9 6 0 1.491080 0.366451 -0.027206 10 1 0 1.109813 -0.392069 1.008958 11 1 0 1.782509 1.307430 0.427475 12 6 0 2.587858 -0.403856 -0.706297 13 1 0 2.923765 0.121359 -1.605558 14 1 0 3.449197 -0.522086 -0.051253 15 1 0 2.255972 -1.398144 -1.008182 16 8 0 -0.822953 -0.935836 0.961188 17 8 0 0.417006 -1.232431 1.514193 18 1 0 -1.102294 1.149059 1.299120 19 8 0 -0.571322 1.608192 -0.457366 20 8 0 -0.568059 1.872982 0.942346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088314 0.000000 3 H 1.089364 1.762093 0.000000 4 H 1.087983 1.774775 1.768680 0.000000 5 C 1.510788 2.155380 2.138955 2.145027 0.000000 6 H 2.160566 3.067879 2.502318 2.483309 1.093929 7 C 2.563420 2.810642 2.813658 3.500720 1.549660 8 H 2.808748 3.175015 2.617918 3.790367 2.147727 9 C 3.875880 4.172938 4.210720 4.656122 2.515172 10 H 3.802907 4.120566 4.426275 4.337449 2.349043 11 H 4.624772 4.706534 4.989024 5.463504 3.379162 12 C 4.679120 5.227632 4.805680 5.355097 3.302300 13 H 5.100028 5.618693 5.012891 5.878567 3.900155 14 H 5.607715 6.129021 5.827708 6.215092 4.156282 15 H 4.360031 5.099722 4.445417 4.875662 3.036281 16 O 2.366040 2.633463 3.314914 2.623522 1.422888 17 O 3.592931 3.966571 4.400878 3.837876 2.282580 18 H 3.197187 2.722252 4.006669 3.850888 2.682129 19 O 2.890459 2.573954 3.198193 3.904000 2.448824 20 O 3.650341 3.181475 4.265071 4.472817 3.050206 6 7 8 9 10 6 H 0.000000 7 C 2.164450 0.000000 8 H 2.463232 1.095833 0.000000 9 C 2.744569 1.503748 2.149487 0.000000 10 H 2.557882 2.148500 3.068712 1.339534 0.000000 11 H 3.777597 2.176738 2.809941 1.084946 1.918056 12 C 3.012031 2.559761 2.682743 1.502484 2.264255 13 H 3.646554 2.905579 2.642104 2.145659 3.223309 14 H 3.839268 3.485075 3.737538 2.150419 2.571705 15 H 2.408226 2.788060 2.822867 2.158974 2.528778 16 O 2.049905 2.394631 3.325944 2.833306 2.008370 17 O 2.425433 2.810429 3.753768 2.466976 1.200606 18 H 3.683883 2.506586 3.493061 3.016157 2.711584 19 O 3.370601 1.419469 1.979178 2.445497 2.996225 20 O 4.013544 2.334699 3.218610 2.729418 2.819602 11 12 13 14 15 11 H 0.000000 12 C 2.205113 0.000000 13 H 2.615808 1.094237 0.000000 14 H 2.520745 1.088562 1.762375 0.000000 15 H 3.099259 1.090821 1.764000 1.762662 0.000000 16 O 3.479300 3.833685 4.663019 4.409932 3.684010 17 O 3.081631 3.213987 4.224859 3.485598 3.125961 18 H 3.017770 4.477774 5.069760 5.033120 4.805188 19 O 2.532572 3.753760 3.967952 4.568105 4.163537 20 O 2.471865 4.226325 4.663993 4.781416 4.741305 16 17 18 19 20 16 O 0.000000 17 O 1.389706 0.000000 18 H 2.130497 2.833024 0.000000 19 O 2.923644 3.596245 1.891554 0.000000 20 O 2.820423 3.307712 0.967863 1.424541 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052034 -0.808898 -1.054732 2 1 0 -2.623850 0.032264 -0.667562 3 1 0 -1.986817 -0.702645 -2.136939 4 1 0 -2.576256 -1.734685 -0.827099 5 6 0 -0.662322 -0.837304 -0.462810 6 1 0 -0.093295 -1.693983 -0.835625 7 6 0 0.154486 0.453362 -0.724445 8 1 0 0.296256 0.535438 -1.807964 9 6 0 1.482124 0.400285 -0.020300 10 1 0 1.120777 -0.389613 0.999425 11 1 0 1.756949 1.336037 0.455039 12 6 0 2.590795 -0.331985 -0.721789 13 1 0 2.912051 0.220625 -1.609917 14 1 0 3.457337 -0.448257 -0.073289 15 1 0 2.277287 -1.325386 -1.045454 16 8 0 -0.801032 -0.970522 0.947021 17 8 0 0.447115 -1.255154 1.487760 18 1 0 -1.120075 1.099955 1.334774 19 8 0 -0.606459 1.610370 -0.412696 20 8 0 -0.601956 1.842494 0.992799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7880307 1.4458093 1.2394782 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 525.4598951337 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 525.4470766180 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.67D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003722 0.000314 0.001422 Ang= 0.46 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.819956814 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001192 -0.000003446 0.000007282 2 1 -0.000001395 -0.000002587 0.000002946 3 1 0.000001751 0.000001789 -0.000001715 4 1 0.000002293 -0.000006274 -0.000003357 5 6 0.000008189 0.000003075 0.000005473 6 1 0.000000648 -0.000005332 0.000005068 7 6 -0.000004029 -0.000000238 0.000003500 8 1 -0.000002719 0.000001057 -0.000002031 9 6 0.000000147 -0.000002186 0.000003088 10 1 0.000011605 0.000018336 -0.000015888 11 1 -0.000001589 0.000001549 0.000002737 12 6 -0.000002227 0.000002981 0.000001447 13 1 0.000000038 0.000001794 -0.000002912 14 1 0.000002180 0.000003644 0.000000073 15 1 0.000000352 -0.000001318 0.000000681 16 8 0.000061725 0.000004240 0.000015194 17 8 -0.000074466 -0.000006369 -0.000018520 18 1 0.000003172 -0.000006310 -0.000003077 19 8 -0.000001081 0.000013309 0.000064069 20 8 -0.000005785 -0.000017713 -0.000064057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074466 RMS 0.000018225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073164 RMS 0.000012822 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.19606 0.00099 0.00215 0.00544 0.01086 Eigenvalues --- 0.01190 0.02355 0.02637 0.03463 0.03871 Eigenvalues --- 0.04348 0.04395 0.04580 0.05561 0.05660 Eigenvalues --- 0.05801 0.06538 0.07065 0.07544 0.09577 Eigenvalues --- 0.11023 0.11892 0.12303 0.13225 0.14205 Eigenvalues --- 0.14798 0.15017 0.16770 0.18306 0.18603 Eigenvalues --- 0.19701 0.22445 0.23891 0.25869 0.26646 Eigenvalues --- 0.28347 0.28767 0.30516 0.31020 0.31496 Eigenvalues --- 0.31872 0.32534 0.32912 0.33042 0.33275 Eigenvalues --- 0.33512 0.33620 0.34044 0.34347 0.43393 Eigenvalues --- 0.46637 0.51115 0.62698 1.36013 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 A28 1 0.94131 -0.13515 -0.10216 -0.10028 -0.08232 D17 D30 A9 A16 D37 1 -0.07127 0.07014 0.06210 0.05770 -0.05553 RFO step: Lambda0=7.880861297D-09 Lambda=-1.29436609D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092417 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05661 0.00000 0.00000 0.00001 0.00001 2.05663 R2 2.05860 0.00000 0.00000 0.00001 0.00001 2.05861 R3 2.05599 0.00000 0.00000 0.00001 0.00001 2.05600 R4 2.85498 0.00000 0.00000 -0.00001 -0.00001 2.85497 R5 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 R6 2.92843 -0.00001 0.00000 -0.00004 -0.00004 2.92839 R7 2.68887 -0.00002 0.00000 0.00001 0.00001 2.68888 R8 2.07082 0.00000 0.00000 0.00000 0.00000 2.07082 R9 2.84167 0.00000 0.00000 -0.00001 -0.00001 2.84167 R10 2.68241 -0.00001 0.00000 0.00003 0.00003 2.68244 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05026 R12 2.83928 0.00000 0.00000 -0.00003 -0.00003 2.83926 R13 2.26882 0.00003 0.00000 -0.00017 -0.00017 2.26864 R14 2.06781 0.00000 0.00000 0.00002 0.00002 2.06783 R15 2.05708 0.00000 0.00000 0.00001 0.00001 2.05709 R16 2.06135 0.00000 0.00000 0.00002 0.00002 2.06137 R17 2.62616 -0.00007 0.00000 -0.00021 -0.00021 2.62596 R18 1.82900 0.00000 0.00000 0.00002 0.00002 1.82902 R19 2.69199 -0.00007 0.00000 -0.00029 -0.00029 2.69170 A1 1.88545 0.00000 0.00000 -0.00006 -0.00006 1.88539 A2 1.90719 0.00000 0.00000 -0.00002 -0.00002 1.90718 A3 1.93741 0.00000 0.00000 -0.00005 -0.00005 1.93736 A4 1.89620 0.00000 0.00000 0.00004 0.00004 1.89624 A5 1.91345 0.00000 0.00000 0.00004 0.00004 1.91349 A6 1.92329 0.00000 0.00000 0.00005 0.00005 1.92334 A7 1.93872 0.00000 0.00000 0.00005 0.00005 1.93877 A8 1.98563 0.00001 0.00000 0.00006 0.00006 1.98569 A9 1.87579 0.00000 0.00000 -0.00003 -0.00003 1.87576 A10 1.89708 0.00000 0.00000 0.00011 0.00011 1.89719 A11 1.89132 0.00000 0.00000 -0.00010 -0.00010 1.89122 A12 1.87197 -0.00002 0.00000 -0.00011 -0.00011 1.87187 A13 1.87288 0.00001 0.00000 0.00006 0.00006 1.87293 A14 1.93575 -0.00001 0.00000 -0.00003 -0.00003 1.93572 A15 1.93824 -0.00001 0.00000 -0.00008 -0.00008 1.93816 A16 1.92989 0.00000 0.00000 0.00008 0.00008 1.92996 A17 1.79821 0.00000 0.00000 -0.00002 -0.00002 1.79819 A18 1.98147 0.00001 0.00000 0.00001 0.00001 1.98148 A19 1.98052 0.00000 0.00000 0.00006 0.00006 1.98058 A20 2.03762 0.00000 0.00000 0.00007 0.00007 2.03769 A21 2.02416 0.00000 0.00000 0.00013 0.00013 2.02430 A22 1.92778 0.00000 0.00000 0.00004 0.00004 1.92781 A23 1.94047 0.00000 0.00000 0.00000 0.00000 1.94047 A24 1.95013 0.00000 0.00000 -0.00001 -0.00001 1.95012 A25 1.87943 0.00000 0.00000 -0.00001 -0.00001 1.87942 A26 1.87913 0.00000 0.00000 -0.00003 -0.00003 1.87909 A27 1.88418 0.00000 0.00000 0.00001 0.00001 1.88419 A28 1.89352 -0.00002 0.00000 -0.00004 -0.00004 1.89348 A29 1.77014 -0.00001 0.00000 -0.00003 -0.00003 1.77011 A30 1.92603 -0.00003 0.00000 0.00001 0.00001 1.92605 A31 1.79456 -0.00001 0.00000 0.00002 0.00002 1.79458 D1 3.12144 0.00000 0.00000 -0.00274 -0.00274 3.11871 D2 -1.01442 0.00000 0.00000 -0.00251 -0.00251 -1.01693 D3 1.05528 -0.00001 0.00000 -0.00263 -0.00263 1.05265 D4 -1.08006 0.00000 0.00000 -0.00282 -0.00282 -1.08288 D5 1.06726 0.00000 0.00000 -0.00259 -0.00259 1.06467 D6 3.13696 -0.00001 0.00000 -0.00271 -0.00271 3.13425 D7 1.00614 0.00000 0.00000 -0.00271 -0.00271 1.00342 D8 -3.12973 0.00000 0.00000 -0.00248 -0.00248 -3.13221 D9 -1.06003 -0.00001 0.00000 -0.00260 -0.00260 -1.06263 D10 -1.10848 0.00000 0.00000 0.00019 0.00019 -1.10829 D11 3.06511 0.00000 0.00000 0.00008 0.00008 3.06519 D12 0.84455 0.00000 0.00000 0.00015 0.00015 0.84470 D13 1.06144 0.00000 0.00000 0.00038 0.00038 1.06182 D14 -1.04814 0.00000 0.00000 0.00027 0.00027 -1.04788 D15 3.01447 0.00000 0.00000 0.00034 0.00034 3.01481 D16 3.10281 0.00000 0.00000 0.00026 0.00026 3.10308 D17 0.99323 0.00000 0.00000 0.00015 0.00015 0.99338 D18 -1.22734 0.00000 0.00000 0.00023 0.00023 -1.22712 D19 2.94524 0.00000 0.00000 -0.00028 -0.00028 2.94496 D20 0.84873 0.00000 0.00000 -0.00026 -0.00026 0.84846 D21 -1.19642 0.00000 0.00000 -0.00028 -0.00028 -1.19670 D22 -2.40675 0.00001 0.00000 0.00047 0.00047 -2.40628 D23 1.45210 0.00000 0.00000 0.00009 0.00009 1.45219 D24 1.80088 0.00000 0.00000 0.00037 0.00037 1.80125 D25 -0.62345 0.00000 0.00000 -0.00001 -0.00001 -0.62346 D26 -0.21010 -0.00001 0.00000 0.00035 0.00035 -0.20975 D27 -2.63443 -0.00001 0.00000 -0.00004 -0.00004 -2.63447 D28 1.39371 -0.00001 0.00000 -0.00021 -0.00021 1.39350 D29 -2.88932 -0.00001 0.00000 -0.00019 -0.00019 -2.88951 D30 -0.80162 0.00000 0.00000 -0.00011 -0.00011 -0.80173 D31 1.20926 0.00000 0.00000 -0.00087 -0.00087 1.20839 D32 -2.98851 0.00000 0.00000 -0.00086 -0.00086 -2.98936 D33 -0.88208 0.00000 0.00000 -0.00085 -0.00085 -0.88293 D34 -1.19722 0.00000 0.00000 -0.00124 -0.00124 -1.19846 D35 0.88820 0.00000 0.00000 -0.00122 -0.00122 0.88697 D36 2.99463 0.00000 0.00000 -0.00121 -0.00121 2.99341 D37 0.88596 -0.00001 0.00000 0.00004 0.00004 0.88600 D38 -1.19215 0.00001 0.00000 0.00082 0.00082 -1.19133 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004519 0.001800 NO RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-6.077784D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062138 -0.796286 -1.049530 2 1 0 -2.619525 0.063594 -0.682968 3 1 0 -1.990313 -0.714300 -2.133433 4 1 0 -2.604838 -1.706933 -0.804759 5 6 0 -0.675773 -0.838265 -0.450617 6 1 0 -0.122422 -1.714744 -0.800291 7 6 0 0.167769 0.429343 -0.738688 8 1 0 0.315599 0.483139 -1.823171 9 6 0 1.491122 0.366416 -0.027332 10 1 0 1.109682 -0.392072 1.008914 11 1 0 1.782487 1.307291 0.427613 12 6 0 2.587909 -0.403997 -0.706257 13 1 0 2.923314 0.120642 -1.606054 14 1 0 3.449539 -0.521442 -0.051449 15 1 0 2.256247 -1.398629 -1.007292 16 8 0 -0.823084 -0.935195 0.961307 17 8 0 0.416678 -1.232015 1.514362 18 1 0 -1.101801 1.148709 1.298789 19 8 0 -0.571231 1.608241 -0.457592 20 8 0 -0.568114 1.873028 0.941965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088321 0.000000 3 H 1.089370 1.762066 0.000000 4 H 1.087986 1.774772 1.768711 0.000000 5 C 1.510784 2.155344 2.138984 2.145062 0.000000 6 H 2.160598 3.067862 2.503433 2.482433 1.093931 7 C 2.563450 2.811741 2.812571 3.500770 1.549639 8 H 2.808752 3.176639 2.616745 3.789793 2.147751 9 C 3.875878 4.173605 4.209988 4.656185 2.515127 10 H 3.802766 4.120325 4.425850 4.337733 2.348866 11 H 4.624731 4.707216 4.987967 5.463782 3.379015 12 C 4.679174 5.228437 4.805542 5.354621 3.302357 13 H 5.099530 5.619467 5.011885 5.877293 3.899739 14 H 5.608056 6.129814 5.827851 6.215171 4.156671 15 H 4.360396 5.100631 4.446321 4.875061 3.036550 16 O 2.366013 2.632189 3.314911 2.624732 1.422893 17 O 3.592761 3.965525 4.400914 3.838415 2.282461 18 H 3.196851 2.721823 4.005047 3.852106 2.681415 19 O 2.890492 2.575313 3.196316 3.904671 2.448748 20 O 3.650123 3.181626 4.263213 4.473858 3.049915 6 7 8 9 10 6 H 0.000000 7 C 2.164513 0.000000 8 H 2.463501 1.095833 0.000000 9 C 2.744489 1.503746 2.149539 0.000000 10 H 2.557492 2.148496 3.068757 1.339629 0.000000 11 H 3.777449 2.176779 2.810163 1.084949 1.917919 12 C 3.012108 2.559802 2.682890 1.502470 2.264312 13 H 3.646149 2.905279 2.641726 2.145680 3.223382 14 H 3.839744 3.485154 3.737614 2.150411 2.572165 15 H 2.408494 2.788435 2.823618 2.158963 2.528409 16 O 2.049841 2.394522 3.325896 2.833222 2.008191 17 O 2.425134 2.810391 3.753811 2.467029 1.200515 18 H 3.683026 2.506115 3.492656 3.015598 2.710847 19 O 3.370623 1.419484 1.979174 2.445517 2.996225 20 O 4.013254 2.334598 3.218497 2.729445 2.819603 11 12 13 14 15 11 H 0.000000 12 C 2.205192 0.000000 13 H 2.616376 1.094248 0.000000 14 H 2.520481 1.088565 1.762380 0.000000 15 H 3.099259 1.090832 1.763995 1.762680 0.000000 16 O 3.478875 3.833772 4.662792 4.410461 3.684078 17 O 3.081320 3.214188 4.224914 3.486391 3.125782 18 H 3.017154 4.477172 5.069180 5.032618 4.804522 19 O 2.532617 3.753812 3.967841 4.568051 4.163900 20 O 2.471830 4.226341 4.664046 4.781411 4.741346 16 17 18 19 20 16 O 0.000000 17 O 1.389597 0.000000 18 H 2.129374 2.831977 0.000000 19 O 2.923315 3.596056 1.891441 0.000000 20 O 2.819840 3.307377 0.967875 1.424388 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051932 -0.808922 -1.054876 2 1 0 -2.624600 0.030829 -0.665888 3 1 0 -1.986726 -0.700132 -2.136837 4 1 0 -2.575307 -1.735710 -0.829363 5 6 0 -0.662272 -0.837242 -0.462838 6 1 0 -0.093231 -1.694060 -0.835316 7 6 0 0.154594 0.453360 -0.724480 8 1 0 0.296346 0.535504 -1.807997 9 6 0 1.482188 0.400209 -0.020263 10 1 0 1.120651 -0.389828 0.999413 11 1 0 1.756892 1.335790 0.455488 12 6 0 2.590933 -0.332026 -0.721644 13 1 0 2.911716 0.220154 -1.610223 14 1 0 3.457722 -0.447563 -0.073338 15 1 0 2.277714 -1.325751 -1.044628 16 8 0 -0.801144 -0.970166 0.947010 17 8 0 0.446795 -1.255056 1.487812 18 1 0 -1.119647 1.099274 1.334577 19 8 0 -0.606378 1.610355 -0.412679 20 8 0 -0.602097 1.842270 0.992697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7882283 1.4457885 1.2395600 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 525.4751458706 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 525.4623270564 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000039 0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.819956834 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000027 -0.000000268 -0.000000637 2 1 0.000003182 -0.000000760 -0.000002926 3 1 0.000000560 -0.000005349 0.000001787 4 1 0.000000690 0.000000880 0.000002904 5 6 -0.000004792 -0.000003820 0.000005531 6 1 0.000002109 0.000005181 -0.000008353 7 6 -0.000004487 0.000010967 -0.000004379 8 1 0.000003792 -0.000005114 0.000001611 9 6 -0.000002078 0.000004288 0.000008611 10 1 0.000005612 0.000002307 0.000002711 11 1 0.000001473 0.000004565 -0.000011585 12 6 0.000002505 0.000003522 -0.000003817 13 1 -0.000001316 0.000001484 0.000002013 14 1 -0.000002398 0.000001491 -0.000000295 15 1 0.000000565 0.000003589 0.000000286 16 8 -0.000005809 -0.000002918 -0.000009886 17 8 0.000005232 -0.000012057 0.000014163 18 1 0.000000328 0.000001948 0.000003622 19 8 0.000001029 -0.000009965 -0.000026114 20 8 -0.000006223 0.000000029 0.000024753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026114 RMS 0.000006780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038312 RMS 0.000007816 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.19620 0.00165 0.00216 0.00542 0.01079 Eigenvalues --- 0.01234 0.02357 0.02641 0.03463 0.03871 Eigenvalues --- 0.04349 0.04394 0.04579 0.05561 0.05660 Eigenvalues --- 0.05801 0.06537 0.07066 0.07543 0.09577 Eigenvalues --- 0.11024 0.11892 0.12303 0.13225 0.14204 Eigenvalues --- 0.14799 0.15017 0.16770 0.18305 0.18607 Eigenvalues --- 0.19703 0.22449 0.23890 0.25863 0.26644 Eigenvalues --- 0.28343 0.28768 0.30514 0.31020 0.31500 Eigenvalues --- 0.31875 0.32540 0.32912 0.33042 0.33275 Eigenvalues --- 0.33511 0.33619 0.34044 0.34344 0.43381 Eigenvalues --- 0.46634 0.51118 0.62694 1.36060 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 A28 1 0.94130 -0.13541 -0.10199 -0.10025 -0.08221 D17 D30 A9 A16 D37 1 -0.07128 0.07006 0.06204 0.05762 -0.05549 RFO step: Lambda0=6.217814180D-10 Lambda=-5.05530713D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046922 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05663 0.00000 0.00000 -0.00001 -0.00001 2.05662 R2 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R3 2.05600 0.00000 0.00000 0.00000 0.00000 2.05599 R4 2.85497 0.00000 0.00000 0.00000 0.00000 2.85496 R5 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 R6 2.92839 0.00001 0.00000 0.00001 0.00001 2.92840 R7 2.68888 0.00001 0.00000 -0.00001 -0.00001 2.68886 R8 2.07082 0.00000 0.00000 0.00000 0.00000 2.07083 R9 2.84167 0.00000 0.00000 0.00000 0.00000 2.84167 R10 2.68244 0.00000 0.00000 -0.00004 -0.00004 2.68240 R11 2.05026 0.00000 0.00000 0.00000 0.00000 2.05025 R12 2.83926 0.00000 0.00000 0.00001 0.00001 2.83927 R13 2.26864 0.00000 0.00000 0.00002 0.00002 2.26867 R14 2.06783 0.00000 0.00000 -0.00001 -0.00001 2.06782 R15 2.05709 0.00000 0.00000 0.00000 0.00000 2.05708 R16 2.06137 0.00000 0.00000 -0.00001 -0.00001 2.06137 R17 2.62596 0.00002 0.00000 0.00002 0.00002 2.62598 R18 1.82902 0.00000 0.00000 0.00000 0.00000 1.82902 R19 2.69170 0.00003 0.00000 0.00008 0.00008 2.69178 A1 1.88539 0.00000 0.00000 0.00003 0.00003 1.88542 A2 1.90718 0.00000 0.00000 0.00002 0.00002 1.90720 A3 1.93736 0.00000 0.00000 0.00002 0.00002 1.93737 A4 1.89624 0.00000 0.00000 -0.00002 -0.00002 1.89622 A5 1.91349 0.00000 0.00000 -0.00003 -0.00003 1.91346 A6 1.92334 0.00000 0.00000 -0.00002 -0.00002 1.92332 A7 1.93877 0.00001 0.00000 -0.00002 -0.00002 1.93875 A8 1.98569 -0.00002 0.00000 -0.00004 -0.00004 1.98565 A9 1.87576 -0.00001 0.00000 0.00000 0.00000 1.87576 A10 1.89719 0.00000 0.00000 -0.00003 -0.00003 1.89715 A11 1.89122 0.00000 0.00000 0.00006 0.00006 1.89129 A12 1.87187 0.00002 0.00000 0.00004 0.00004 1.87190 A13 1.87293 -0.00001 0.00000 -0.00003 -0.00003 1.87290 A14 1.93572 0.00002 0.00000 0.00002 0.00002 1.93573 A15 1.93816 -0.00001 0.00000 0.00002 0.00002 1.93818 A16 1.92996 -0.00001 0.00000 -0.00005 -0.00005 1.92991 A17 1.79819 0.00001 0.00000 0.00005 0.00005 1.79824 A18 1.98148 0.00000 0.00000 -0.00001 -0.00001 1.98147 A19 1.98058 0.00000 0.00000 -0.00003 -0.00003 1.98055 A20 2.03769 0.00000 0.00000 -0.00005 -0.00005 2.03764 A21 2.02430 0.00000 0.00000 -0.00006 -0.00006 2.02423 A22 1.92781 0.00000 0.00000 -0.00001 -0.00001 1.92781 A23 1.94047 0.00000 0.00000 0.00000 0.00000 1.94047 A24 1.95012 0.00000 0.00000 0.00000 0.00000 1.95012 A25 1.87942 0.00000 0.00000 0.00001 0.00001 1.87943 A26 1.87909 0.00000 0.00000 0.00001 0.00001 1.87911 A27 1.88419 0.00000 0.00000 -0.00001 -0.00001 1.88418 A28 1.89348 0.00004 0.00000 0.00005 0.00005 1.89353 A29 1.77011 0.00001 0.00000 0.00001 0.00001 1.77012 A30 1.92605 0.00000 0.00000 -0.00002 -0.00002 1.92603 A31 1.79458 0.00001 0.00000 0.00002 0.00002 1.79459 D1 3.11871 0.00000 0.00000 0.00143 0.00143 3.12014 D2 -1.01693 0.00000 0.00000 0.00134 0.00134 -1.01559 D3 1.05265 0.00001 0.00000 0.00137 0.00137 1.05402 D4 -1.08288 0.00000 0.00000 0.00146 0.00146 -1.08141 D5 1.06467 0.00000 0.00000 0.00137 0.00137 1.06604 D6 3.13425 0.00001 0.00000 0.00140 0.00140 3.13565 D7 1.00342 0.00000 0.00000 0.00141 0.00141 1.00483 D8 -3.13221 0.00000 0.00000 0.00132 0.00132 -3.13090 D9 -1.06263 0.00001 0.00000 0.00134 0.00134 -1.06129 D10 -1.10829 0.00000 0.00000 -0.00011 -0.00011 -1.10840 D11 3.06519 0.00000 0.00000 -0.00003 -0.00003 3.06516 D12 0.84470 0.00000 0.00000 -0.00005 -0.00005 0.84465 D13 1.06182 -0.00001 0.00000 -0.00019 -0.00019 1.06163 D14 -1.04788 0.00000 0.00000 -0.00011 -0.00011 -1.04799 D15 3.01481 -0.00001 0.00000 -0.00013 -0.00013 3.01468 D16 3.10308 0.00000 0.00000 -0.00011 -0.00011 3.10297 D17 0.99338 0.00000 0.00000 -0.00004 -0.00004 0.99334 D18 -1.22712 0.00000 0.00000 -0.00005 -0.00005 -1.22717 D19 2.94496 0.00000 0.00000 0.00012 0.00012 2.94508 D20 0.84846 0.00000 0.00000 0.00011 0.00011 0.84857 D21 -1.19670 -0.00002 0.00000 0.00009 0.00009 -1.19661 D22 -2.40628 -0.00001 0.00000 -0.00042 -0.00042 -2.40670 D23 1.45219 0.00000 0.00000 -0.00022 -0.00022 1.45197 D24 1.80125 0.00000 0.00000 -0.00036 -0.00036 1.80089 D25 -0.62346 0.00000 0.00000 -0.00016 -0.00016 -0.62362 D26 -0.20975 -0.00001 0.00000 -0.00039 -0.00039 -0.21014 D27 -2.63447 0.00000 0.00000 -0.00018 -0.00018 -2.63465 D28 1.39350 0.00001 0.00000 -0.00006 -0.00006 1.39344 D29 -2.88951 0.00000 0.00000 -0.00006 -0.00006 -2.88957 D30 -0.80173 -0.00001 0.00000 -0.00009 -0.00009 -0.80183 D31 1.20839 0.00000 0.00000 0.00030 0.00030 1.20869 D32 -2.98936 0.00000 0.00000 0.00031 0.00031 -2.98906 D33 -0.88293 0.00000 0.00000 0.00029 0.00029 -0.88264 D34 -1.19846 0.00000 0.00000 0.00050 0.00050 -1.19796 D35 0.88697 0.00000 0.00000 0.00050 0.00050 0.88748 D36 2.99341 0.00000 0.00000 0.00049 0.00049 2.99390 D37 0.88600 0.00000 0.00000 0.00005 0.00005 0.88605 D38 -1.19133 0.00000 0.00000 0.00003 0.00003 -1.19130 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002272 0.001800 NO RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-2.496565D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062088 -0.796248 -1.049563 2 1 0 -2.619033 0.064301 -0.683912 3 1 0 -1.990254 -0.715502 -2.133557 4 1 0 -2.605202 -1.706374 -0.803784 5 6 0 -0.675710 -0.838275 -0.450687 6 1 0 -0.122326 -1.714642 -0.800587 7 6 0 0.167743 0.429430 -0.738622 8 1 0 0.315604 0.483296 -1.823097 9 6 0 1.491117 0.366534 -0.027297 10 1 0 1.109716 -0.392001 1.009027 11 1 0 1.782580 1.307506 0.427380 12 6 0 2.587827 -0.403974 -0.706250 13 1 0 2.923394 0.120748 -1.605933 14 1 0 3.449376 -0.521678 -0.051385 15 1 0 2.256014 -1.398499 -1.007454 16 8 0 -0.822983 -0.935452 0.961216 17 8 0 0.416816 -1.232164 1.514277 18 1 0 -1.101911 1.148437 1.298936 19 8 0 -0.571310 1.608244 -0.457414 20 8 0 -0.568264 1.872838 0.942222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088317 0.000000 3 H 1.089367 1.762080 0.000000 4 H 1.087984 1.774782 1.768695 0.000000 5 C 1.510782 2.155352 2.138960 2.145043 0.000000 6 H 2.160581 3.067865 2.502847 2.482892 1.093930 7 C 2.563419 2.811127 2.813124 3.500733 1.549644 8 H 2.808737 3.175751 2.617343 3.790087 2.147735 9 C 3.875868 4.173227 4.210354 4.656147 2.515147 10 H 3.802834 4.120415 4.426093 4.337565 2.348972 11 H 4.624783 4.706881 4.988511 5.463686 3.379138 12 C 4.679044 5.227923 4.805526 5.354747 3.302212 13 H 5.099555 5.618880 5.012149 5.877686 3.899727 14 H 5.607850 6.129359 5.827742 6.215104 4.156442 15 H 4.360101 5.100053 4.445827 4.875211 3.036255 16 O 2.366007 2.632821 3.314893 2.624090 1.422885 17 O 3.592807 3.966010 4.400866 3.838082 2.282509 18 H 3.196746 2.721892 4.005674 3.851137 2.681390 19 O 2.890440 2.574536 3.197289 3.904278 2.448755 20 O 3.650033 3.181316 4.264033 4.473077 3.049898 6 7 8 9 10 6 H 0.000000 7 C 2.164492 0.000000 8 H 2.463380 1.095834 0.000000 9 C 2.744534 1.503748 2.149503 0.000000 10 H 2.557735 2.148566 3.068825 1.339705 0.000000 11 H 3.777559 2.176758 2.809980 1.084948 1.918173 12 C 3.011923 2.559769 2.682833 1.502476 2.264317 13 H 3.646046 2.905362 2.641812 2.145675 3.223408 14 H 3.839469 3.485113 3.737574 2.150413 2.572022 15 H 2.408161 2.788274 2.823405 2.158962 2.528485 16 O 2.049879 2.394554 3.325902 2.833263 2.008220 17 O 2.425295 2.810425 3.753814 2.467065 1.200526 18 H 3.683043 2.506119 3.492686 3.015636 2.710773 19 O 3.370597 1.419464 1.979195 2.445496 2.996211 20 O 4.013260 2.334602 3.218546 2.729463 2.819499 11 12 13 14 15 11 H 0.000000 12 C 2.205154 0.000000 13 H 2.616145 1.094243 0.000000 14 H 2.520583 1.088562 1.762381 0.000000 15 H 3.099251 1.090828 1.763997 1.762668 0.000000 16 O 3.479195 3.833606 4.662741 4.410172 3.683788 17 O 3.081653 3.214021 4.224810 3.486045 3.125611 18 H 3.017483 4.477155 5.069269 5.032580 4.804371 19 O 2.532607 3.753810 3.967959 4.568078 4.163749 20 O 2.472070 4.226375 4.664182 4.781463 4.741248 16 17 18 19 20 16 O 0.000000 17 O 1.389610 0.000000 18 H 2.129424 2.831990 0.000000 19 O 2.923396 3.596093 1.891488 0.000000 20 O 2.819882 3.307366 0.967875 1.424430 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051860 -0.809023 -1.054843 2 1 0 -2.624137 0.031434 -0.666817 3 1 0 -1.986637 -0.701559 -2.136933 4 1 0 -2.575611 -1.735326 -0.828225 5 6 0 -0.662179 -0.837278 -0.462855 6 1 0 -0.093074 -1.693984 -0.835490 7 6 0 0.154537 0.453430 -0.724475 8 1 0 0.296304 0.535560 -1.807992 9 6 0 1.482161 0.400429 -0.020299 10 1 0 1.120709 -0.389584 0.999525 11 1 0 1.756923 1.336169 0.455104 12 6 0 2.590856 -0.331911 -0.721659 13 1 0 2.911766 0.220291 -1.610173 14 1 0 3.457581 -0.447616 -0.073302 15 1 0 2.277523 -1.325570 -1.044722 16 8 0 -0.800988 -0.970333 0.946979 17 8 0 0.447004 -1.255016 1.487800 18 1 0 -1.119788 1.099100 1.334612 19 8 0 -0.606534 1.610331 -0.412655 20 8 0 -0.602314 1.842169 0.992776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7882175 1.4458157 1.2395769 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 525.4749150328 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 525.4620960450 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000010 -0.000039 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.819956864 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000476 -0.000001803 0.000000017 2 1 -0.000000315 -0.000002342 0.000000106 3 1 0.000000354 -0.000001708 0.000000013 4 1 0.000001379 -0.000002367 0.000000001 5 6 0.000000344 -0.000000846 0.000000450 6 1 0.000001088 -0.000000395 -0.000000004 7 6 0.000000046 -0.000000510 0.000000119 8 1 -0.000000595 0.000000258 -0.000000056 9 6 -0.000001828 -0.000002172 0.000001928 10 1 0.000000219 0.000001804 -0.000002300 11 1 -0.000001520 0.000000940 0.000001101 12 6 0.000000204 0.000001902 -0.000000081 13 1 -0.000000254 0.000002428 -0.000000078 14 1 0.000000412 0.000002873 -0.000000146 15 1 0.000001197 0.000001850 -0.000000056 16 8 -0.000004125 0.000000690 -0.000002397 17 8 0.000007466 0.000001418 0.000000839 18 1 -0.000000538 -0.000000089 -0.000000150 19 8 -0.000001527 -0.000000789 -0.000002773 20 8 -0.000002482 -0.000001144 0.000003467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007466 RMS 0.000001744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012810 RMS 0.000002658 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19650 0.00168 0.00216 0.00538 0.01085 Eigenvalues --- 0.01304 0.02365 0.02645 0.03467 0.03874 Eigenvalues --- 0.04350 0.04400 0.04584 0.05561 0.05661 Eigenvalues --- 0.05801 0.06537 0.07068 0.07544 0.09578 Eigenvalues --- 0.11024 0.11893 0.12303 0.13225 0.14204 Eigenvalues --- 0.14800 0.15017 0.16770 0.18307 0.18611 Eigenvalues --- 0.19711 0.22453 0.23891 0.25872 0.26646 Eigenvalues --- 0.28343 0.28770 0.30514 0.31023 0.31502 Eigenvalues --- 0.31876 0.32552 0.32912 0.33048 0.33281 Eigenvalues --- 0.33514 0.33624 0.34045 0.34345 0.43391 Eigenvalues --- 0.46637 0.51121 0.62698 1.36156 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 A28 1 0.94102 -0.13584 -0.10204 -0.10035 -0.08229 D17 D30 A9 A16 D26 1 -0.07157 0.06919 0.06189 0.05748 -0.05547 RFO step: Lambda0=2.066193605D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R2 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R3 2.05599 0.00000 0.00000 0.00000 0.00000 2.05599 R4 2.85496 0.00000 0.00000 0.00000 0.00000 2.85496 R5 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 R6 2.92840 0.00000 0.00000 0.00000 0.00000 2.92840 R7 2.68886 0.00000 0.00000 0.00000 0.00000 2.68886 R8 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R9 2.84167 0.00000 0.00000 0.00000 0.00000 2.84167 R10 2.68240 0.00000 0.00000 0.00000 0.00000 2.68240 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 2.83927 0.00000 0.00000 0.00000 0.00000 2.83927 R13 2.26867 0.00000 0.00000 -0.00003 -0.00003 2.26864 R14 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R15 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R16 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R17 2.62598 0.00000 0.00000 0.00002 0.00002 2.62601 R18 1.82902 0.00000 0.00000 0.00000 0.00000 1.82902 R19 2.69178 0.00000 0.00000 0.00001 0.00001 2.69180 A1 1.88542 0.00000 0.00000 0.00000 0.00000 1.88542 A2 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A3 1.93737 0.00000 0.00000 0.00000 0.00000 1.93738 A4 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A5 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A6 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A7 1.93875 0.00000 0.00000 0.00000 0.00000 1.93875 A8 1.98565 0.00001 0.00000 0.00000 0.00000 1.98565 A9 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A10 1.89715 0.00000 0.00000 0.00000 0.00000 1.89716 A11 1.89129 0.00000 0.00000 0.00000 0.00000 1.89129 A12 1.87190 -0.00001 0.00000 0.00000 0.00000 1.87190 A13 1.87290 0.00000 0.00000 0.00000 0.00000 1.87291 A14 1.93573 -0.00001 0.00000 0.00000 0.00000 1.93573 A15 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A16 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A17 1.79824 0.00000 0.00000 0.00000 0.00000 1.79824 A18 1.98147 0.00000 0.00000 0.00000 0.00000 1.98147 A19 1.98055 0.00000 0.00000 0.00000 0.00000 1.98055 A20 2.03764 0.00000 0.00000 0.00001 0.00001 2.03765 A21 2.02423 0.00000 0.00000 0.00000 0.00000 2.02424 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.94047 0.00000 0.00000 0.00000 0.00000 1.94047 A24 1.95012 0.00000 0.00000 0.00000 0.00000 1.95012 A25 1.87943 0.00000 0.00000 0.00000 0.00000 1.87943 A26 1.87911 0.00000 0.00000 0.00000 0.00000 1.87911 A27 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A28 1.89353 -0.00001 0.00000 0.00000 0.00000 1.89353 A29 1.77012 0.00000 0.00000 0.00000 0.00000 1.77012 A30 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A31 1.79459 0.00000 0.00000 0.00000 0.00000 1.79459 D1 3.12014 0.00000 0.00000 -0.00001 -0.00001 3.12013 D2 -1.01559 0.00000 0.00000 -0.00001 -0.00001 -1.01560 D3 1.05402 0.00000 0.00000 -0.00001 -0.00001 1.05401 D4 -1.08141 0.00000 0.00000 -0.00001 -0.00001 -1.08142 D5 1.06604 0.00000 0.00000 -0.00001 -0.00001 1.06603 D6 3.13565 0.00000 0.00000 -0.00001 -0.00001 3.13564 D7 1.00483 0.00000 0.00000 -0.00001 -0.00001 1.00482 D8 -3.13090 0.00000 0.00000 -0.00001 -0.00001 -3.13091 D9 -1.06129 0.00000 0.00000 -0.00001 -0.00001 -1.06130 D10 -1.10840 0.00000 0.00000 0.00000 0.00000 -1.10840 D11 3.06516 0.00000 0.00000 -0.00001 -0.00001 3.06516 D12 0.84465 0.00000 0.00000 0.00000 0.00000 0.84464 D13 1.06163 0.00000 0.00000 0.00000 0.00000 1.06163 D14 -1.04799 0.00000 0.00000 -0.00001 -0.00001 -1.04800 D15 3.01468 0.00000 0.00000 0.00000 0.00000 3.01467 D16 3.10297 0.00000 0.00000 0.00000 0.00000 3.10297 D17 0.99334 0.00000 0.00000 0.00000 0.00000 0.99334 D18 -1.22717 0.00000 0.00000 0.00000 0.00000 -1.22717 D19 2.94508 0.00000 0.00000 0.00000 0.00000 2.94508 D20 0.84857 0.00000 0.00000 0.00001 0.00001 0.84858 D21 -1.19661 0.00001 0.00000 0.00000 0.00000 -1.19661 D22 -2.40670 0.00000 0.00000 0.00006 0.00006 -2.40664 D23 1.45197 0.00000 0.00000 0.00004 0.00004 1.45201 D24 1.80089 0.00000 0.00000 0.00006 0.00006 1.80095 D25 -0.62362 0.00000 0.00000 0.00004 0.00004 -0.62358 D26 -0.21014 0.00000 0.00000 0.00006 0.00006 -0.21007 D27 -2.63465 0.00000 0.00000 0.00004 0.00004 -2.63461 D28 1.39344 0.00000 0.00000 -0.00001 -0.00001 1.39343 D29 -2.88957 0.00000 0.00000 -0.00001 -0.00001 -2.88957 D30 -0.80183 0.00000 0.00000 -0.00001 -0.00001 -0.80183 D31 1.20869 0.00000 0.00000 -0.00002 -0.00002 1.20867 D32 -2.98906 0.00000 0.00000 -0.00002 -0.00002 -2.98908 D33 -0.88264 0.00000 0.00000 -0.00002 -0.00002 -0.88265 D34 -1.19796 0.00000 0.00000 -0.00004 -0.00004 -1.19799 D35 0.88748 0.00000 0.00000 -0.00004 -0.00004 0.88744 D36 2.99390 0.00000 0.00000 -0.00004 -0.00004 2.99387 D37 0.88605 0.00000 0.00000 -0.00002 -0.00002 0.88603 D38 -1.19130 0.00000 0.00000 0.00001 0.00001 -1.19129 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-2.914229D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5108 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5496 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4229 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0958 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5037 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4195 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5025 -DE/DX = 0.0 ! ! R13 R(10,17) 1.2005 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0942 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0908 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3896 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9679 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4244 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.0265 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2744 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0034 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6454 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6332 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1982 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.0822 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.7695 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.4733 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.6989 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.3628 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.2522 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.3095 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.9094 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.0495 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.5756 -DE/DX = 0.0 ! ! A17 A(8,7,19) 103.0314 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.5299 -DE/DX = 0.0 ! ! A19 A(7,9,11) 113.477 -DE/DX = 0.0 ! ! A20 A(7,9,12) 116.7482 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.98 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.4551 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.1807 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.7337 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.6836 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6649 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.9556 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.4915 -DE/DX = 0.0 ! ! A29 A(10,17,16) 101.4207 -DE/DX = 0.0 ! ! A30 A(7,19,20) 110.3533 -DE/DX = 0.0 ! ! A31 A(18,20,19) 102.8226 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 178.7709 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -58.189 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 60.3907 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.9605 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 61.0796 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 179.6593 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 57.5727 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.3872 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -60.8075 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -63.5067 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 175.6208 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 48.3946 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 60.8271 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -60.0454 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 172.7284 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 177.787 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 56.9144 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -70.3117 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 168.7407 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 48.6196 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -68.5607 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -137.8939 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 83.1918 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) 103.1834 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -35.7309 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -12.0399 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -150.9542 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 79.8383 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -165.56 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -45.9413 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 69.2529 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -171.2604 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -50.5713 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -68.6379 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 50.8488 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 171.5379 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 50.767 -DE/DX = 0.0 ! ! D38 D(7,19,20,18) -68.2563 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062088 -0.796248 -1.049563 2 1 0 -2.619033 0.064301 -0.683912 3 1 0 -1.990254 -0.715502 -2.133557 4 1 0 -2.605202 -1.706374 -0.803784 5 6 0 -0.675710 -0.838275 -0.450687 6 1 0 -0.122326 -1.714642 -0.800587 7 6 0 0.167743 0.429430 -0.738622 8 1 0 0.315604 0.483296 -1.823097 9 6 0 1.491117 0.366534 -0.027297 10 1 0 1.109716 -0.392001 1.009027 11 1 0 1.782580 1.307506 0.427380 12 6 0 2.587827 -0.403974 -0.706250 13 1 0 2.923394 0.120748 -1.605933 14 1 0 3.449376 -0.521678 -0.051385 15 1 0 2.256014 -1.398499 -1.007454 16 8 0 -0.822983 -0.935452 0.961216 17 8 0 0.416816 -1.232164 1.514277 18 1 0 -1.101911 1.148437 1.298936 19 8 0 -0.571310 1.608244 -0.457414 20 8 0 -0.568264 1.872838 0.942222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088317 0.000000 3 H 1.089367 1.762080 0.000000 4 H 1.087984 1.774782 1.768695 0.000000 5 C 1.510782 2.155352 2.138960 2.145043 0.000000 6 H 2.160581 3.067865 2.502847 2.482892 1.093930 7 C 2.563419 2.811127 2.813124 3.500733 1.549644 8 H 2.808737 3.175751 2.617343 3.790087 2.147735 9 C 3.875868 4.173227 4.210354 4.656147 2.515147 10 H 3.802834 4.120415 4.426093 4.337565 2.348972 11 H 4.624783 4.706881 4.988511 5.463686 3.379138 12 C 4.679044 5.227923 4.805526 5.354747 3.302212 13 H 5.099555 5.618880 5.012149 5.877686 3.899727 14 H 5.607850 6.129359 5.827742 6.215104 4.156442 15 H 4.360101 5.100053 4.445827 4.875211 3.036255 16 O 2.366007 2.632821 3.314893 2.624090 1.422885 17 O 3.592807 3.966010 4.400866 3.838082 2.282509 18 H 3.196746 2.721892 4.005674 3.851137 2.681390 19 O 2.890440 2.574536 3.197289 3.904278 2.448755 20 O 3.650033 3.181316 4.264033 4.473077 3.049898 6 7 8 9 10 6 H 0.000000 7 C 2.164492 0.000000 8 H 2.463380 1.095834 0.000000 9 C 2.744534 1.503748 2.149503 0.000000 10 H 2.557735 2.148566 3.068825 1.339705 0.000000 11 H 3.777559 2.176758 2.809980 1.084948 1.918173 12 C 3.011923 2.559769 2.682833 1.502476 2.264317 13 H 3.646046 2.905362 2.641812 2.145675 3.223408 14 H 3.839469 3.485113 3.737574 2.150413 2.572022 15 H 2.408161 2.788274 2.823405 2.158962 2.528485 16 O 2.049879 2.394554 3.325902 2.833263 2.008220 17 O 2.425295 2.810425 3.753814 2.467065 1.200526 18 H 3.683043 2.506119 3.492686 3.015636 2.710773 19 O 3.370597 1.419464 1.979195 2.445496 2.996211 20 O 4.013260 2.334602 3.218546 2.729463 2.819499 11 12 13 14 15 11 H 0.000000 12 C 2.205154 0.000000 13 H 2.616145 1.094243 0.000000 14 H 2.520583 1.088562 1.762381 0.000000 15 H 3.099251 1.090828 1.763997 1.762668 0.000000 16 O 3.479195 3.833606 4.662741 4.410172 3.683788 17 O 3.081653 3.214021 4.224810 3.486045 3.125611 18 H 3.017483 4.477155 5.069269 5.032580 4.804371 19 O 2.532607 3.753810 3.967959 4.568078 4.163749 20 O 2.472070 4.226375 4.664182 4.781463 4.741248 16 17 18 19 20 16 O 0.000000 17 O 1.389610 0.000000 18 H 2.129424 2.831990 0.000000 19 O 2.923396 3.596093 1.891488 0.000000 20 O 2.819882 3.307366 0.967875 1.424430 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051860 -0.809023 -1.054843 2 1 0 -2.624137 0.031434 -0.666817 3 1 0 -1.986637 -0.701559 -2.136933 4 1 0 -2.575611 -1.735326 -0.828225 5 6 0 -0.662179 -0.837278 -0.462855 6 1 0 -0.093074 -1.693984 -0.835490 7 6 0 0.154537 0.453430 -0.724475 8 1 0 0.296304 0.535560 -1.807992 9 6 0 1.482161 0.400429 -0.020299 10 1 0 1.120709 -0.389584 0.999525 11 1 0 1.756923 1.336169 0.455104 12 6 0 2.590856 -0.331911 -0.721659 13 1 0 2.911766 0.220291 -1.610173 14 1 0 3.457581 -0.447616 -0.073302 15 1 0 2.277523 -1.325570 -1.044722 16 8 0 -0.800988 -0.970333 0.946979 17 8 0 0.447004 -1.255016 1.487800 18 1 0 -1.119788 1.099100 1.334612 19 8 0 -0.606534 1.610331 -0.412655 20 8 0 -0.602314 1.842169 0.992776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7882175 1.4458157 1.2395769 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33632 -19.31990 -19.31736 -19.30774 -10.36336 Alpha occ. eigenvalues -- -10.36258 -10.31956 -10.29873 -10.29369 -1.26189 Alpha occ. eigenvalues -- -1.23861 -1.02835 -1.00380 -0.91675 -0.85905 Alpha occ. eigenvalues -- -0.80103 -0.72681 -0.71396 -0.65857 -0.61043 Alpha occ. eigenvalues -- -0.58803 -0.57548 -0.57073 -0.55170 -0.53897 Alpha occ. eigenvalues -- -0.52225 -0.49941 -0.49247 -0.47939 -0.46860 Alpha occ. eigenvalues -- -0.45864 -0.45039 -0.44673 -0.39719 -0.37087 Alpha occ. eigenvalues -- -0.35218 -0.31097 Alpha virt. eigenvalues -- 0.02570 0.03248 0.03908 0.04150 0.05255 Alpha virt. eigenvalues -- 0.05435 0.05681 0.06524 0.06829 0.07892 Alpha virt. eigenvalues -- 0.08030 0.09070 0.10204 0.10778 0.10859 Alpha virt. eigenvalues -- 0.11016 0.11609 0.12376 0.12659 0.12843 Alpha virt. eigenvalues -- 0.13032 0.13523 0.14468 0.14849 0.14967 Alpha virt. eigenvalues -- 0.15367 0.15954 0.16288 0.16926 0.17257 Alpha virt. eigenvalues -- 0.18037 0.18933 0.19844 0.20074 0.20889 Alpha virt. eigenvalues -- 0.21371 0.22083 0.22518 0.22973 0.23065 Alpha virt. eigenvalues -- 0.23978 0.24234 0.24280 0.24980 0.25501 Alpha virt. eigenvalues -- 0.25736 0.26434 0.26738 0.27573 0.27977 Alpha virt. eigenvalues -- 0.28350 0.28841 0.29086 0.29801 0.30128 Alpha virt. eigenvalues -- 0.30752 0.31210 0.32145 0.32300 0.32916 Alpha virt. eigenvalues -- 0.33771 0.34371 0.34871 0.35235 0.35783 Alpha virt. eigenvalues -- 0.36028 0.36545 0.37283 0.37913 0.38263 Alpha virt. eigenvalues -- 0.38464 0.38718 0.39410 0.39662 0.39849 Alpha virt. eigenvalues -- 0.40388 0.41184 0.41748 0.42250 0.42874 Alpha virt. eigenvalues -- 0.43468 0.43686 0.44200 0.45026 0.45475 Alpha virt. eigenvalues -- 0.45767 0.46185 0.47025 0.47194 0.47664 Alpha virt. eigenvalues -- 0.48078 0.48590 0.49193 0.49644 0.50900 Alpha virt. eigenvalues -- 0.51574 0.51773 0.52403 0.52758 0.53306 Alpha virt. eigenvalues -- 0.53858 0.54229 0.54682 0.55002 0.55275 Alpha virt. eigenvalues -- 0.55625 0.56798 0.57191 0.57373 0.58057 Alpha virt. eigenvalues -- 0.59074 0.59576 0.60227 0.60864 0.61595 Alpha virt. eigenvalues -- 0.62086 0.62466 0.63686 0.63778 0.64659 Alpha virt. eigenvalues -- 0.66196 0.66405 0.67295 0.67596 0.68599 Alpha virt. eigenvalues -- 0.70088 0.70842 0.71332 0.72858 0.73183 Alpha virt. eigenvalues -- 0.74416 0.75303 0.75424 0.75863 0.76683 Alpha virt. eigenvalues -- 0.77559 0.78061 0.78803 0.79322 0.80066 Alpha virt. eigenvalues -- 0.80251 0.80976 0.81938 0.82569 0.83888 Alpha virt. eigenvalues -- 0.84512 0.85051 0.85989 0.86241 0.86660 Alpha virt. eigenvalues -- 0.88043 0.88553 0.89352 0.89757 0.90345 Alpha virt. eigenvalues -- 0.90771 0.91797 0.92307 0.92669 0.93419 Alpha virt. eigenvalues -- 0.93895 0.94872 0.95287 0.96357 0.96537 Alpha virt. eigenvalues -- 0.97267 0.98494 0.99066 0.99336 0.99694 Alpha virt. eigenvalues -- 1.00536 1.00749 1.01478 1.02047 1.02307 Alpha virt. eigenvalues -- 1.03235 1.03470 1.04166 1.05076 1.06177 Alpha virt. eigenvalues -- 1.06442 1.07742 1.08259 1.08839 1.09309 Alpha virt. eigenvalues -- 1.10348 1.10534 1.11859 1.12027 1.12899 Alpha virt. eigenvalues -- 1.13326 1.13533 1.14678 1.15315 1.16280 Alpha virt. eigenvalues -- 1.16505 1.17445 1.17637 1.19382 1.20194 Alpha virt. eigenvalues -- 1.20761 1.20947 1.21687 1.22710 1.23009 Alpha virt. eigenvalues -- 1.24285 1.25287 1.25795 1.26696 1.26851 Alpha virt. eigenvalues -- 1.27694 1.28492 1.29008 1.30667 1.31655 Alpha virt. eigenvalues -- 1.31792 1.32714 1.33318 1.33631 1.35709 Alpha virt. eigenvalues -- 1.36011 1.37002 1.38100 1.38465 1.39671 Alpha virt. eigenvalues -- 1.40837 1.41960 1.42993 1.43923 1.44103 Alpha virt. eigenvalues -- 1.44647 1.45719 1.46200 1.46981 1.48275 Alpha virt. eigenvalues -- 1.48777 1.49211 1.49611 1.50410 1.51844 Alpha virt. eigenvalues -- 1.53124 1.54523 1.54907 1.55379 1.55928 Alpha virt. eigenvalues -- 1.56383 1.56997 1.57404 1.58993 1.59123 Alpha virt. eigenvalues -- 1.59917 1.60420 1.60992 1.61725 1.62127 Alpha virt. eigenvalues -- 1.62745 1.63210 1.63995 1.64699 1.65184 Alpha virt. eigenvalues -- 1.67159 1.67554 1.68375 1.69055 1.69690 Alpha virt. eigenvalues -- 1.70234 1.71088 1.71565 1.72942 1.73468 Alpha virt. eigenvalues -- 1.74554 1.75034 1.75779 1.76998 1.77589 Alpha virt. eigenvalues -- 1.78147 1.78469 1.79934 1.80979 1.82074 Alpha virt. eigenvalues -- 1.82581 1.83830 1.85008 1.85620 1.86338 Alpha virt. eigenvalues -- 1.86613 1.87246 1.88300 1.90430 1.90704 Alpha virt. eigenvalues -- 1.91122 1.93080 1.93374 1.93785 1.97041 Alpha virt. eigenvalues -- 1.98160 1.98909 2.00121 2.00650 2.01405 Alpha virt. eigenvalues -- 2.02214 2.03637 2.06102 2.07519 2.08258 Alpha virt. eigenvalues -- 2.09238 2.10253 2.11026 2.11705 2.12802 Alpha virt. eigenvalues -- 2.13454 2.13817 2.14506 2.15654 2.16200 Alpha virt. eigenvalues -- 2.16691 2.18587 2.19831 2.21576 2.22457 Alpha virt. eigenvalues -- 2.22835 2.24618 2.25934 2.27888 2.28253 Alpha virt. eigenvalues -- 2.29932 2.30676 2.32644 2.34322 2.35383 Alpha virt. eigenvalues -- 2.36039 2.36977 2.38184 2.39575 2.40355 Alpha virt. eigenvalues -- 2.42987 2.43477 2.44988 2.47313 2.49323 Alpha virt. eigenvalues -- 2.50720 2.52205 2.53587 2.55458 2.56459 Alpha virt. eigenvalues -- 2.56896 2.58447 2.60804 2.62988 2.63870 Alpha virt. eigenvalues -- 2.65810 2.65923 2.68719 2.70454 2.72111 Alpha virt. eigenvalues -- 2.72524 2.75238 2.75755 2.78597 2.79482 Alpha virt. eigenvalues -- 2.81463 2.82337 2.82634 2.85597 2.87238 Alpha virt. eigenvalues -- 2.88061 2.89003 2.92151 2.92497 2.96908 Alpha virt. eigenvalues -- 2.97260 2.98948 3.00812 3.02157 3.04234 Alpha virt. eigenvalues -- 3.05614 3.09432 3.10299 3.10791 3.12888 Alpha virt. eigenvalues -- 3.15258 3.18519 3.19568 3.20917 3.21888 Alpha virt. eigenvalues -- 3.22762 3.26032 3.27308 3.27685 3.28575 Alpha virt. eigenvalues -- 3.31294 3.33800 3.34795 3.35335 3.36629 Alpha virt. eigenvalues -- 3.39043 3.40703 3.42263 3.43081 3.44269 Alpha virt. eigenvalues -- 3.45783 3.47021 3.48125 3.48436 3.49578 Alpha virt. eigenvalues -- 3.50338 3.51282 3.53049 3.54523 3.55612 Alpha virt. eigenvalues -- 3.57000 3.58031 3.59667 3.61046 3.62617 Alpha virt. eigenvalues -- 3.63844 3.64372 3.66030 3.67523 3.68494 Alpha virt. eigenvalues -- 3.68745 3.70495 3.71295 3.72585 3.74431 Alpha virt. eigenvalues -- 3.76724 3.77192 3.78097 3.79424 3.80858 Alpha virt. eigenvalues -- 3.81198 3.83936 3.85333 3.86050 3.88007 Alpha virt. eigenvalues -- 3.90116 3.92332 3.93005 3.94993 3.95534 Alpha virt. eigenvalues -- 3.96498 3.97412 3.98647 3.99729 4.00520 Alpha virt. eigenvalues -- 4.02108 4.03717 4.05046 4.05718 4.08685 Alpha virt. eigenvalues -- 4.09196 4.10223 4.10631 4.11718 4.14531 Alpha virt. eigenvalues -- 4.15132 4.15794 4.16770 4.18457 4.21893 Alpha virt. eigenvalues -- 4.22577 4.23252 4.25285 4.26530 4.29403 Alpha virt. eigenvalues -- 4.29991 4.31248 4.31486 4.32301 4.34308 Alpha virt. eigenvalues -- 4.36798 4.37595 4.40102 4.42150 4.43315 Alpha virt. eigenvalues -- 4.43963 4.44662 4.45725 4.47497 4.52299 Alpha virt. eigenvalues -- 4.52649 4.54528 4.55681 4.57079 4.58901 Alpha virt. eigenvalues -- 4.60574 4.61563 4.62915 4.64391 4.64816 Alpha virt. eigenvalues -- 4.65963 4.67790 4.69226 4.70683 4.72596 Alpha virt. eigenvalues -- 4.75298 4.76089 4.76435 4.78489 4.81121 Alpha virt. eigenvalues -- 4.82730 4.84051 4.85863 4.90081 4.90572 Alpha virt. eigenvalues -- 4.92674 4.94492 4.94973 4.96410 4.98396 Alpha virt. eigenvalues -- 4.99764 5.00667 5.02051 5.02706 5.04328 Alpha virt. eigenvalues -- 5.05769 5.08385 5.09027 5.10072 5.12495 Alpha virt. eigenvalues -- 5.15097 5.15771 5.17029 5.18212 5.19227 Alpha virt. eigenvalues -- 5.20739 5.22885 5.23680 5.26419 5.27226 Alpha virt. eigenvalues -- 5.28862 5.30811 5.31689 5.35174 5.36365 Alpha virt. eigenvalues -- 5.38575 5.39179 5.41728 5.45222 5.48120 Alpha virt. eigenvalues -- 5.49553 5.51746 5.52990 5.56050 5.56346 Alpha virt. eigenvalues -- 5.59401 5.63167 5.64469 5.66579 5.71187 Alpha virt. eigenvalues -- 5.73984 5.75541 5.79673 5.81165 5.88346 Alpha virt. eigenvalues -- 5.91697 5.93228 5.94854 5.95399 5.97084 Alpha virt. eigenvalues -- 6.00907 6.04548 6.06768 6.12322 6.21798 Alpha virt. eigenvalues -- 6.26526 6.29703 6.33945 6.36289 6.39844 Alpha virt. eigenvalues -- 6.42526 6.43665 6.49183 6.50527 6.51471 Alpha virt. eigenvalues -- 6.53131 6.55099 6.55959 6.58451 6.59701 Alpha virt. eigenvalues -- 6.63211 6.64556 6.66510 6.71701 6.76085 Alpha virt. eigenvalues -- 6.77525 6.79795 6.81014 6.81291 6.89301 Alpha virt. eigenvalues -- 6.94483 6.96398 6.99078 7.01635 7.02880 Alpha virt. eigenvalues -- 7.04111 7.05409 7.05934 7.09295 7.11426 Alpha virt. eigenvalues -- 7.13362 7.16708 7.18875 7.20425 7.24057 Alpha virt. eigenvalues -- 7.28641 7.35007 7.40187 7.43225 7.45990 Alpha virt. eigenvalues -- 7.55439 7.60330 7.69173 7.74240 7.80993 Alpha virt. eigenvalues -- 7.89233 7.99273 8.03098 8.22669 8.40117 Alpha virt. eigenvalues -- 8.46130 14.48994 15.30410 15.77035 15.92135 Alpha virt. eigenvalues -- 17.26418 17.73610 18.25579 18.46787 19.00335 Beta occ. eigenvalues -- -19.33433 -19.31991 -19.30761 -19.30649 -10.36350 Beta occ. eigenvalues -- -10.36217 -10.31228 -10.29896 -10.29371 -1.25160 Beta occ. eigenvalues -- -1.23579 -1.02619 -0.98673 -0.90543 -0.85327 Beta occ. eigenvalues -- -0.79904 -0.71837 -0.70400 -0.64928 -0.60415 Beta occ. eigenvalues -- -0.58125 -0.57260 -0.56309 -0.54148 -0.53013 Beta occ. eigenvalues -- -0.50789 -0.49814 -0.49032 -0.47485 -0.45884 Beta occ. eigenvalues -- -0.45391 -0.44700 -0.42049 -0.39124 -0.36432 Beta occ. eigenvalues -- -0.33949 Beta virt. eigenvalues -- -0.05052 0.02770 0.03335 0.04071 0.04231 Beta virt. eigenvalues -- 0.05342 0.05576 0.05734 0.06717 0.06892 Beta virt. eigenvalues -- 0.07960 0.08179 0.09142 0.10383 0.10869 Beta virt. eigenvalues -- 0.11015 0.11126 0.11693 0.12512 0.12760 Beta virt. eigenvalues -- 0.12990 0.13274 0.13782 0.14576 0.14915 Beta virt. eigenvalues -- 0.15091 0.15433 0.16127 0.16447 0.17109 Beta virt. eigenvalues -- 0.17393 0.18118 0.19060 0.19997 0.20194 Beta virt. eigenvalues -- 0.21014 0.21553 0.22307 0.22656 0.23074 Beta virt. eigenvalues -- 0.23281 0.24104 0.24318 0.24532 0.25087 Beta virt. eigenvalues -- 0.25752 0.25844 0.26606 0.26876 0.27698 Beta virt. eigenvalues -- 0.28382 0.28438 0.29017 0.29323 0.29918 Beta virt. eigenvalues -- 0.30317 0.30863 0.31310 0.32333 0.32409 Beta virt. eigenvalues -- 0.33057 0.33864 0.34438 0.35086 0.35344 Beta virt. eigenvalues -- 0.35902 0.36140 0.36704 0.37605 0.38008 Beta virt. eigenvalues -- 0.38394 0.38576 0.38865 0.39658 0.39931 Beta virt. eigenvalues -- 0.40276 0.40452 0.41338 0.42134 0.42413 Beta virt. eigenvalues -- 0.42971 0.43624 0.43891 0.44463 0.45108 Beta virt. eigenvalues -- 0.45708 0.45813 0.46276 0.47101 0.47372 Beta virt. eigenvalues -- 0.47755 0.48225 0.48764 0.49254 0.49743 Beta virt. eigenvalues -- 0.50976 0.51769 0.51991 0.52478 0.52908 Beta virt. eigenvalues -- 0.53465 0.53932 0.54470 0.54810 0.55276 Beta virt. eigenvalues -- 0.55393 0.55700 0.56860 0.57362 0.57629 Beta virt. eigenvalues -- 0.58215 0.59118 0.59682 0.60455 0.60932 Beta virt. eigenvalues -- 0.61657 0.62237 0.62595 0.63872 0.63907 Beta virt. eigenvalues -- 0.64868 0.66299 0.66486 0.67515 0.67653 Beta virt. eigenvalues -- 0.68760 0.70188 0.70920 0.71518 0.72918 Beta virt. eigenvalues -- 0.73294 0.74503 0.75369 0.75529 0.76078 Beta virt. eigenvalues -- 0.76737 0.77706 0.78220 0.78935 0.79368 Beta virt. eigenvalues -- 0.80211 0.80492 0.81039 0.82078 0.82627 Beta virt. eigenvalues -- 0.83972 0.84585 0.85096 0.86080 0.86336 Beta virt. eigenvalues -- 0.86717 0.88122 0.88666 0.89504 0.89911 Beta virt. eigenvalues -- 0.90419 0.90893 0.91848 0.92441 0.92735 Beta virt. eigenvalues -- 0.93536 0.94022 0.94997 0.95373 0.96428 Beta virt. eigenvalues -- 0.96651 0.97456 0.98672 0.99128 0.99372 Beta virt. eigenvalues -- 0.99757 1.00614 1.00918 1.01526 1.02205 Beta virt. eigenvalues -- 1.02401 1.03344 1.03610 1.04294 1.05178 Beta virt. eigenvalues -- 1.06341 1.06490 1.07803 1.08429 1.08882 Beta virt. eigenvalues -- 1.09415 1.10379 1.10682 1.11999 1.12159 Beta virt. eigenvalues -- 1.12983 1.13460 1.13632 1.14767 1.15432 Beta virt. eigenvalues -- 1.16343 1.16656 1.17560 1.17674 1.19405 Beta virt. eigenvalues -- 1.20251 1.20833 1.21147 1.21786 1.22744 Beta virt. eigenvalues -- 1.23053 1.24357 1.25340 1.25826 1.26747 Beta virt. eigenvalues -- 1.26900 1.27752 1.28615 1.29111 1.30870 Beta virt. eigenvalues -- 1.31702 1.31884 1.32790 1.33379 1.33658 Beta virt. eigenvalues -- 1.35817 1.36050 1.37167 1.38225 1.38548 Beta virt. eigenvalues -- 1.39763 1.40886 1.42004 1.43096 1.43999 Beta virt. eigenvalues -- 1.44157 1.44869 1.45801 1.46341 1.47087 Beta virt. eigenvalues -- 1.48400 1.48932 1.49339 1.49799 1.50525 Beta virt. eigenvalues -- 1.51980 1.53255 1.54621 1.55021 1.55476 Beta virt. eigenvalues -- 1.56006 1.56482 1.57125 1.57528 1.59098 Beta virt. eigenvalues -- 1.59242 1.60036 1.60604 1.61147 1.61838 Beta virt. eigenvalues -- 1.62237 1.62820 1.63432 1.64221 1.64777 Beta virt. eigenvalues -- 1.65385 1.67239 1.67599 1.68581 1.69154 Beta virt. eigenvalues -- 1.69829 1.70473 1.71231 1.71755 1.73073 Beta virt. eigenvalues -- 1.73596 1.74781 1.75332 1.75895 1.77087 Beta virt. eigenvalues -- 1.77729 1.78440 1.78680 1.80239 1.81083 Beta virt. eigenvalues -- 1.82169 1.82706 1.84040 1.85131 1.85706 Beta virt. eigenvalues -- 1.86420 1.86760 1.87409 1.88488 1.90513 Beta virt. eigenvalues -- 1.90963 1.91324 1.93214 1.93538 1.94052 Beta virt. eigenvalues -- 1.97265 1.98365 1.99051 2.00343 2.00809 Beta virt. eigenvalues -- 2.01536 2.02410 2.03915 2.06261 2.07734 Beta virt. eigenvalues -- 2.08409 2.09473 2.10463 2.11221 2.11828 Beta virt. eigenvalues -- 2.12966 2.13642 2.14049 2.14704 2.15772 Beta virt. eigenvalues -- 2.16339 2.16926 2.18811 2.20086 2.21807 Beta virt. eigenvalues -- 2.22573 2.23106 2.24763 2.26190 2.28058 Beta virt. eigenvalues -- 2.28552 2.30270 2.30869 2.32900 2.34662 Beta virt. eigenvalues -- 2.35666 2.36189 2.37161 2.38558 2.39809 Beta virt. eigenvalues -- 2.40561 2.43207 2.43629 2.45424 2.47721 Beta virt. eigenvalues -- 2.49539 2.50897 2.52524 2.53979 2.55624 Beta virt. eigenvalues -- 2.56726 2.57196 2.58694 2.61118 2.63314 Beta virt. eigenvalues -- 2.64036 2.66067 2.66100 2.68949 2.70542 Beta virt. eigenvalues -- 2.72272 2.72731 2.75382 2.76018 2.78736 Beta virt. eigenvalues -- 2.79647 2.81688 2.82625 2.82935 2.85891 Beta virt. eigenvalues -- 2.87454 2.88344 2.89162 2.92406 2.92927 Beta virt. eigenvalues -- 2.97114 2.97501 2.99536 3.01043 3.02528 Beta virt. eigenvalues -- 3.04557 3.05948 3.09609 3.10486 3.10928 Beta virt. eigenvalues -- 3.13192 3.15429 3.18635 3.19767 3.21225 Beta virt. eigenvalues -- 3.22223 3.22919 3.26183 3.27466 3.27981 Beta virt. eigenvalues -- 3.28819 3.31657 3.33983 3.35134 3.35695 Beta virt. eigenvalues -- 3.36975 3.39645 3.41020 3.42550 3.43251 Beta virt. eigenvalues -- 3.44552 3.46053 3.47427 3.48331 3.48626 Beta virt. eigenvalues -- 3.50138 3.50740 3.51524 3.53260 3.54914 Beta virt. eigenvalues -- 3.55902 3.57225 3.58378 3.59928 3.61270 Beta virt. eigenvalues -- 3.62823 3.64218 3.64694 3.66381 3.67997 Beta virt. eigenvalues -- 3.68707 3.68906 3.70867 3.71503 3.72842 Beta virt. eigenvalues -- 3.74835 3.76808 3.77615 3.78517 3.79755 Beta virt. eigenvalues -- 3.81325 3.81724 3.84257 3.85547 3.86260 Beta virt. eigenvalues -- 3.88242 3.90351 3.92587 3.93343 3.95193 Beta virt. eigenvalues -- 3.96036 3.96994 3.97622 3.98809 4.00016 Beta virt. eigenvalues -- 4.00878 4.02249 4.04043 4.05322 4.05989 Beta virt. eigenvalues -- 4.09271 4.09593 4.10467 4.11167 4.12155 Beta virt. eigenvalues -- 4.14794 4.15376 4.16083 4.17083 4.18747 Beta virt. eigenvalues -- 4.22131 4.22974 4.23642 4.25778 4.26842 Beta virt. eigenvalues -- 4.29660 4.30258 4.31604 4.31788 4.32713 Beta virt. eigenvalues -- 4.34697 4.37072 4.37744 4.40361 4.42681 Beta virt. eigenvalues -- 4.43579 4.44098 4.44745 4.45961 4.47665 Beta virt. eigenvalues -- 4.52493 4.52834 4.54767 4.55914 4.57191 Beta virt. eigenvalues -- 4.59135 4.60940 4.61834 4.63166 4.64693 Beta virt. eigenvalues -- 4.64994 4.66116 4.68080 4.69411 4.71007 Beta virt. eigenvalues -- 4.73042 4.75518 4.76242 4.76766 4.78645 Beta virt. eigenvalues -- 4.81392 4.82904 4.84355 4.86114 4.90254 Beta virt. eigenvalues -- 4.90964 4.92928 4.94744 4.95222 4.96671 Beta virt. eigenvalues -- 4.98575 5.00028 5.00843 5.02246 5.02962 Beta virt. eigenvalues -- 5.04528 5.05913 5.08539 5.09244 5.10350 Beta virt. eigenvalues -- 5.12764 5.15365 5.15972 5.17405 5.18349 Beta virt. eigenvalues -- 5.19505 5.21090 5.23068 5.24030 5.26580 Beta virt. eigenvalues -- 5.27544 5.29066 5.31039 5.31823 5.35369 Beta virt. eigenvalues -- 5.36605 5.38792 5.39626 5.41982 5.45600 Beta virt. eigenvalues -- 5.48348 5.50098 5.51983 5.53212 5.56303 Beta virt. eigenvalues -- 5.56626 5.59690 5.63569 5.64803 5.66790 Beta virt. eigenvalues -- 5.71359 5.74335 5.76315 5.80062 5.81622 Beta virt. eigenvalues -- 5.88712 5.92202 5.93479 5.94914 5.95689 Beta virt. eigenvalues -- 5.97387 6.01182 6.04720 6.06968 6.12519 Beta virt. eigenvalues -- 6.22027 6.27027 6.30419 6.34255 6.37025 Beta virt. eigenvalues -- 6.40060 6.42854 6.44297 6.49604 6.50737 Beta virt. eigenvalues -- 6.51822 6.53251 6.55184 6.56378 6.58637 Beta virt. eigenvalues -- 6.59998 6.63654 6.65315 6.67519 6.73006 Beta virt. eigenvalues -- 6.76384 6.77811 6.80138 6.81291 6.81389 Beta virt. eigenvalues -- 6.91128 6.94795 6.96686 6.99334 7.01839 Beta virt. eigenvalues -- 7.03345 7.04447 7.05935 7.07445 7.09753 Beta virt. eigenvalues -- 7.11666 7.14219 7.17505 7.19688 7.21093 Beta virt. eigenvalues -- 7.26353 7.28815 7.36180 7.40657 7.44276 Beta virt. eigenvalues -- 7.46255 7.56651 7.62087 7.69212 7.74298 Beta virt. eigenvalues -- 7.81898 7.89723 8.01640 8.04460 8.22716 Beta virt. eigenvalues -- 8.40144 8.46678 14.50349 15.30650 15.77103 Beta virt. eigenvalues -- 15.92168 17.26654 17.73677 18.25626 18.47570 Beta virt. eigenvalues -- 19.00409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.431014 0.397015 0.413902 0.466024 -0.368130 -0.181156 2 H 0.397015 0.390830 -0.009699 -0.000683 -0.079947 0.003270 3 H 0.413902 -0.009699 0.368473 -0.007611 0.003143 -0.008463 4 H 0.466024 -0.000683 -0.007611 0.401781 -0.038651 -0.041198 5 C -0.368130 -0.079947 0.003143 -0.038651 5.955300 0.208715 6 H -0.181156 0.003270 -0.008463 -0.041198 0.208715 0.722529 7 C 0.024514 -0.018380 0.011798 -0.014723 -0.190151 -0.014910 8 H -0.047390 -0.006218 -0.020321 0.002417 -0.017424 0.004019 9 C -0.037188 -0.005867 0.004090 0.000155 0.126807 -0.058209 10 H 0.004551 -0.001115 0.001973 -0.001163 -0.084850 -0.032291 11 H 0.007204 -0.000189 0.000838 0.000408 0.043713 0.004377 12 C -0.004519 -0.000776 -0.001070 0.000204 -0.013784 -0.005837 13 H 0.001326 0.000000 0.000249 -0.000148 -0.013736 -0.005454 14 H -0.001261 -0.000168 -0.000015 -0.000123 -0.003987 -0.002705 15 H 0.001673 0.000171 -0.000514 0.000821 0.025447 0.013835 16 O 0.094163 0.013793 -0.006568 0.022926 -0.133985 -0.188176 17 O -0.005384 -0.000555 0.002075 -0.000247 -0.050438 -0.014966 18 H 0.004820 0.002835 -0.000747 0.000356 -0.030404 0.005268 19 O 0.027231 0.009759 -0.007541 0.006564 0.075846 0.003258 20 O 0.007083 0.004844 0.001517 -0.000566 -0.026877 -0.008740 7 8 9 10 11 12 1 C 0.024514 -0.047390 -0.037188 0.004551 0.007204 -0.004519 2 H -0.018380 -0.006218 -0.005867 -0.001115 -0.000189 -0.000776 3 H 0.011798 -0.020321 0.004090 0.001973 0.000838 -0.001070 4 H -0.014723 0.002417 0.000155 -0.001163 0.000408 0.000204 5 C -0.190151 -0.017424 0.126807 -0.084850 0.043713 -0.013784 6 H -0.014910 0.004019 -0.058209 -0.032291 0.004377 -0.005837 7 C 6.562426 0.051575 -0.173146 -0.009144 -0.227372 0.046603 8 H 0.051575 0.731617 -0.099252 0.021602 -0.086807 0.003293 9 C -0.173146 -0.099252 6.401636 0.190484 0.277819 -0.115599 10 H -0.009144 0.021602 0.190484 0.496981 -0.077787 -0.028213 11 H -0.227372 -0.086807 0.277819 -0.077787 0.914229 -0.141728 12 C 0.046603 0.003293 -0.115599 -0.028213 -0.141728 6.059124 13 H 0.012960 -0.013178 -0.017277 0.005059 -0.006306 0.426018 14 H 0.030539 0.008052 -0.004005 -0.001792 -0.059054 0.463888 15 H -0.072234 -0.015330 -0.034087 -0.025072 0.033094 0.346978 16 O 0.053854 0.004783 0.057736 0.054281 0.003745 0.009214 17 O 0.096812 -0.014326 -0.259434 -0.019977 -0.010584 0.011678 18 H 0.038237 0.004890 -0.003598 -0.015607 -0.006957 0.003295 19 O -0.461157 0.020444 0.032903 0.010467 0.011139 -0.009378 20 O -0.075426 -0.001724 0.079458 0.032007 -0.099731 0.001805 13 14 15 16 17 18 1 C 0.001326 -0.001261 0.001673 0.094163 -0.005384 0.004820 2 H 0.000000 -0.000168 0.000171 0.013793 -0.000555 0.002835 3 H 0.000249 -0.000015 -0.000514 -0.006568 0.002075 -0.000747 4 H -0.000148 -0.000123 0.000821 0.022926 -0.000247 0.000356 5 C -0.013736 -0.003987 0.025447 -0.133985 -0.050438 -0.030404 6 H -0.005454 -0.002705 0.013835 -0.188176 -0.014966 0.005268 7 C 0.012960 0.030539 -0.072234 0.053854 0.096812 0.038237 8 H -0.013178 0.008052 -0.015330 0.004783 -0.014326 0.004890 9 C -0.017277 -0.004005 -0.034087 0.057736 -0.259434 -0.003598 10 H 0.005059 -0.001792 -0.025072 0.054281 -0.019977 -0.015607 11 H -0.006306 -0.059054 0.033094 0.003745 -0.010584 -0.006957 12 C 0.426018 0.463888 0.346978 0.009214 0.011678 0.003295 13 H 0.376108 0.009305 -0.014229 0.002880 -0.000855 -0.000393 14 H 0.009305 0.399083 -0.035518 0.001344 -0.005068 0.000691 15 H -0.014229 -0.035518 0.429257 -0.009376 0.030626 0.000328 16 O 0.002880 0.001344 -0.009376 8.789147 -0.297564 0.008336 17 O -0.000855 -0.005068 0.030626 -0.297564 9.101558 0.002188 18 H -0.000393 0.000691 0.000328 0.008336 0.002188 0.550489 19 O -0.000088 -0.003046 0.002710 -0.021753 0.011747 0.046775 20 O -0.000727 0.002349 -0.000653 0.004550 -0.012287 0.157825 19 20 1 C 0.027231 0.007083 2 H 0.009759 0.004844 3 H -0.007541 0.001517 4 H 0.006564 -0.000566 5 C 0.075846 -0.026877 6 H 0.003258 -0.008740 7 C -0.461157 -0.075426 8 H 0.020444 -0.001724 9 C 0.032903 0.079458 10 H 0.010467 0.032007 11 H 0.011139 -0.099731 12 C -0.009378 0.001805 13 H -0.000088 -0.000727 14 H -0.003046 0.002349 15 H 0.002710 -0.000653 16 O -0.021753 0.004550 17 O 0.011747 -0.012287 18 H 0.046775 0.157825 19 O 9.062244 -0.232925 20 O -0.232925 8.563405 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015772 0.001273 -0.002380 0.002311 -0.032985 0.003323 2 H 0.001273 0.001851 -0.000586 -0.000123 -0.007791 0.001512 3 H -0.002380 -0.000586 0.000068 -0.000255 0.005904 -0.001088 4 H 0.002311 -0.000123 -0.000255 0.000317 -0.004223 0.000196 5 C -0.032985 -0.007791 0.005904 -0.004223 0.140784 -0.022410 6 H 0.003323 0.001512 -0.001088 0.000196 -0.022410 0.007564 7 C 0.020979 0.005342 -0.003361 0.001699 -0.054716 0.015033 8 H -0.002060 -0.000267 0.000236 0.000055 -0.000607 -0.001369 9 C -0.013729 -0.002686 0.000814 -0.000752 0.052583 -0.009049 10 H -0.000284 0.000004 -0.000169 -0.000043 -0.004892 -0.000157 11 H -0.001601 -0.000263 0.000031 -0.000047 0.002768 -0.000737 12 C -0.000953 -0.000078 0.000226 -0.000090 0.000993 -0.000251 13 H -0.000179 0.000003 -0.000022 -0.000001 0.000646 0.000309 14 H 0.000157 0.000006 0.000016 0.000006 -0.000170 0.000022 15 H -0.000233 -0.000068 0.000039 -0.000044 -0.000121 -0.000098 16 O 0.002872 -0.000157 -0.000237 0.001428 -0.017959 -0.000717 17 O 0.008445 0.001728 -0.000248 -0.000299 -0.014761 0.008334 18 H 0.000444 0.000106 0.000015 0.000027 -0.000686 -0.000124 19 O -0.000389 -0.000026 0.000416 -0.000099 -0.002712 -0.000982 20 O -0.001733 -0.000476 0.000171 -0.000169 0.004722 0.000181 7 8 9 10 11 12 1 C 0.020979 -0.002060 -0.013729 -0.000284 -0.001601 -0.000953 2 H 0.005342 -0.000267 -0.002686 0.000004 -0.000263 -0.000078 3 H -0.003361 0.000236 0.000814 -0.000169 0.000031 0.000226 4 H 0.001699 0.000055 -0.000752 -0.000043 -0.000047 -0.000090 5 C -0.054716 -0.000607 0.052583 -0.004892 0.002768 0.000993 6 H 0.015033 -0.001369 -0.009049 -0.000157 -0.000737 -0.000251 7 C 0.004427 0.016681 -0.110303 0.003221 -0.001334 0.013554 8 H 0.016681 0.017102 -0.006075 -0.001863 0.002228 0.001989 9 C -0.110303 -0.006075 0.748140 0.016775 0.042969 -0.009906 10 H 0.003221 -0.001863 0.016775 -0.092466 0.004293 0.001352 11 H -0.001334 0.002228 0.042969 0.004293 -0.048104 0.004751 12 C 0.013554 0.001989 -0.009906 0.001352 0.004751 -0.016353 13 H -0.000146 0.000956 -0.003626 -0.001100 0.000435 0.009326 14 H 0.000265 -0.000227 -0.009969 0.003454 0.001293 0.004319 15 H 0.000772 0.000736 0.004704 -0.000325 -0.000700 -0.002607 16 O -0.011916 0.000617 0.028869 -0.004162 0.003136 0.001660 17 O 0.047883 0.000085 -0.142201 -0.031448 -0.010455 -0.002563 18 H 0.000517 -0.000027 -0.000082 0.001074 0.000009 0.000071 19 O 0.010280 -0.000024 -0.002853 -0.000052 0.000153 -0.000459 20 O -0.004621 0.000327 0.001070 0.000778 0.000187 -0.000221 13 14 15 16 17 18 1 C -0.000179 0.000157 -0.000233 0.002872 0.008445 0.000444 2 H 0.000003 0.000006 -0.000068 -0.000157 0.001728 0.000106 3 H -0.000022 0.000016 0.000039 -0.000237 -0.000248 0.000015 4 H -0.000001 0.000006 -0.000044 0.001428 -0.000299 0.000027 5 C 0.000646 -0.000170 -0.000121 -0.017959 -0.014761 -0.000686 6 H 0.000309 0.000022 -0.000098 -0.000717 0.008334 -0.000124 7 C -0.000146 0.000265 0.000772 -0.011916 0.047883 0.000517 8 H 0.000956 -0.000227 0.000736 0.000617 0.000085 -0.000027 9 C -0.003626 -0.009969 0.004704 0.028869 -0.142201 -0.000082 10 H -0.001100 0.003454 -0.000325 -0.004162 -0.031448 0.001074 11 H 0.000435 0.001293 -0.000700 0.003136 -0.010455 0.000009 12 C 0.009326 0.004319 -0.002607 0.001660 -0.002563 0.000071 13 H 0.009191 0.000985 0.001063 -0.000172 0.000479 0.000011 14 H 0.000985 -0.001044 0.001709 -0.000135 0.001079 -0.000031 15 H 0.001063 0.001709 0.000170 0.000486 -0.000936 0.000033 16 O -0.000172 -0.000135 0.000486 0.099237 -0.039276 -0.000074 17 O 0.000479 0.001079 -0.000936 -0.039276 0.574798 -0.000934 18 H 0.000011 -0.000031 0.000033 -0.000074 -0.000934 -0.000576 19 O 0.000147 -0.000021 0.000011 -0.000016 -0.000450 0.000170 20 O -0.000026 0.000049 -0.000043 0.000536 -0.000502 0.000155 19 20 1 C -0.000389 -0.001733 2 H -0.000026 -0.000476 3 H 0.000416 0.000171 4 H -0.000099 -0.000169 5 C -0.002712 0.004722 6 H -0.000982 0.000181 7 C 0.010280 -0.004621 8 H -0.000024 0.000327 9 C -0.002853 0.001070 10 H -0.000052 0.000778 11 H 0.000153 0.000187 12 C -0.000459 -0.000221 13 H 0.000147 -0.000026 14 H -0.000021 0.000049 15 H 0.000011 -0.000043 16 O -0.000016 0.000536 17 O -0.000450 -0.000502 18 H 0.000170 0.000155 19 O -0.001809 -0.001846 20 O -0.001846 0.007636 Mulliken charges and spin densities: 1 2 1 C -1.235492 -0.000949 2 H 0.301078 -0.000694 3 H 0.254490 -0.000410 4 H 0.203457 -0.000105 5 C 0.613393 0.044368 6 H 0.596833 -0.000506 7 C 0.327325 -0.045743 8 H 0.469278 0.028495 9 C -0.363429 0.584693 10 H 0.479605 -0.106009 11 H 0.419949 -0.000986 12 C -1.051195 0.004759 13 H 0.238486 0.018279 14 H 0.201490 0.001763 15 H 0.322073 0.004549 16 O -0.463329 0.064021 17 O -0.564998 0.398759 18 H 0.231373 0.000097 19 O -0.585200 -0.000559 20 O -0.395186 0.006178 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.476467 -0.002159 5 C 1.210225 0.043862 7 C 0.796603 -0.017248 9 C 0.056520 0.583707 12 C -0.289146 0.029350 16 O -0.463329 0.064021 17 O -0.085393 0.292751 19 O -0.585200 -0.000559 20 O -0.163813 0.006275 Electronic spatial extent (au): = 1189.6707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9364 Y= -1.2408 Z= -2.7907 Tot= 3.1944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5526 YY= -62.2107 ZZ= -55.1808 XY= 2.5722 XZ= -0.6286 YZ= 3.3167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0954 YY= -6.5627 ZZ= 0.4672 XY= 2.5722 XZ= -0.6286 YZ= 3.3167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6738 YYY= -8.3370 ZZZ= 2.6163 XYY= 1.0837 XXY= 1.2476 XXZ= 4.2697 XZZ= -3.8955 YZZ= 5.7258 YYZ= -3.2514 XYZ= -2.0337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -703.7098 YYYY= -465.6844 ZZZZ= -329.8221 XXXY= -3.8768 XXXZ= 1.4802 YYYX= 10.4341 YYYZ= -2.7689 ZZZX= -6.9616 ZZZY= 1.1864 XXYY= -193.7403 XXZZ= -173.3395 YYZZ= -138.3537 XXYZ= 1.9165 YYXZ= -0.9035 ZZXY= -1.0638 N-N= 5.254620960450D+02 E-N=-2.217724773461D+03 KE= 4.949833143344D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00113 -1.27529 -0.45506 -0.42539 2 H(1) 0.00006 0.27652 0.09867 0.09224 3 H(1) -0.00018 -0.80482 -0.28718 -0.26846 4 H(1) 0.00017 0.76525 0.27306 0.25526 5 C(13) 0.00042 0.46794 0.16697 0.15609 6 H(1) 0.00044 1.97901 0.70616 0.66013 7 C(13) -0.00507 -5.70040 -2.03405 -1.90145 8 H(1) 0.01491 66.65108 23.78276 22.23241 9 C(13) 0.07476 84.04502 29.98935 28.03440 10 H(1) -0.02026 -90.54855 -32.30997 -30.20375 11 H(1) -0.00183 -8.16062 -2.91191 -2.72209 12 C(13) -0.00874 -9.82737 -3.50665 -3.27806 13 H(1) 0.01572 70.25662 25.06931 23.43509 14 H(1) 0.00230 10.27415 3.66607 3.42709 15 H(1) 0.00325 14.50665 5.17633 4.83890 16 O(17) 0.01813 -10.99051 -3.92169 -3.66604 17 O(17) 0.04115 -24.94523 -8.90108 -8.32083 18 H(1) -0.00005 -0.22572 -0.08054 -0.07529 19 O(17) 0.00322 -1.94971 -0.69570 -0.65035 20 O(17) 0.00017 -0.10420 -0.03718 -0.03476 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002291 -0.003053 0.000762 2 Atom 0.003310 -0.002074 -0.001235 3 Atom 0.001113 -0.001882 0.000769 4 Atom 0.002217 -0.001896 -0.000321 5 Atom -0.004870 0.012654 -0.007784 6 Atom -0.003669 -0.000356 0.004024 7 Atom -0.011424 0.009106 0.002318 8 Atom -0.001896 -0.005675 0.007571 9 Atom -0.293786 0.027379 0.266407 10 Atom -0.040825 0.031835 0.008990 11 Atom -0.035805 0.029224 0.006581 12 Atom 0.002104 -0.009677 0.007573 13 Atom 0.000650 -0.003798 0.003148 14 Atom 0.011193 -0.004665 -0.006527 15 Atom -0.003691 0.002389 0.001301 16 Atom -0.105885 0.289068 -0.183183 17 Atom -0.400678 0.884507 -0.483829 18 Atom 0.002385 0.002831 -0.005216 19 Atom 0.005610 0.003266 -0.008876 20 Atom -0.008249 0.002963 0.005287 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000760 0.003948 -0.000306 2 Atom -0.001003 0.002188 -0.000981 3 Atom 0.000777 0.002745 0.000075 4 Atom 0.001618 0.002660 0.000640 5 Atom 0.030323 -0.008233 -0.025987 6 Atom 0.003069 0.002034 0.005836 7 Atom -0.003461 0.006963 -0.026304 8 Atom -0.001697 0.004158 -0.000268 9 Atom 0.129063 -0.164525 -0.472490 10 Atom 0.100820 -0.082747 -0.129991 11 Atom 0.022398 0.003919 0.019518 12 Atom -0.001327 -0.018027 -0.001299 13 Atom -0.000921 -0.007330 -0.001326 14 Atom -0.004614 -0.002661 -0.000335 15 Atom -0.004888 -0.005392 0.007030 16 Atom 0.285675 -0.045342 -0.057368 17 Atom 0.968929 -0.493152 -0.909802 18 Atom -0.004576 -0.002771 0.001305 19 Atom -0.013220 0.000780 0.002172 20 Atom -0.014327 0.013860 -0.022283 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -0.477 -0.170 -0.159 -0.3842 0.8273 0.4099 1 C(13) Bbb -0.0020 -0.270 -0.096 -0.090 -0.5046 -0.5599 0.6572 Bcc 0.0056 0.747 0.267 0.249 0.7732 0.0457 0.6325 Baa -0.0028 -1.473 -0.526 -0.491 -0.1048 0.7613 0.6399 2 H(1) Bbb -0.0017 -0.902 -0.322 -0.301 -0.4159 -0.6181 0.6671 Bcc 0.0045 2.375 0.847 0.792 0.9034 -0.1962 0.3814 Baa -0.0024 -1.259 -0.449 -0.420 -0.5035 0.7528 0.4239 3 H(1) Bbb -0.0014 -0.747 -0.266 -0.249 0.4606 0.6490 -0.6054 Bcc 0.0038 2.006 0.716 0.669 0.7309 0.1096 0.6736 Baa -0.0025 -1.356 -0.484 -0.452 -0.4540 0.8382 0.3022 4 H(1) Bbb -0.0018 -0.972 -0.347 -0.324 -0.3421 -0.4771 0.8096 Bcc 0.0044 2.328 0.831 0.777 0.8227 0.2642 0.5033 Baa -0.0329 -4.421 -1.577 -1.475 -0.5664 0.6588 0.4951 5 C(13) Bbb -0.0147 -1.971 -0.703 -0.657 0.6540 -0.0063 0.7565 Bcc 0.0476 6.391 2.281 2.132 0.5015 0.7523 -0.4273 Baa -0.0058 -3.105 -1.108 -1.036 0.7103 -0.6601 0.2445 6 H(1) Bbb -0.0032 -1.697 -0.606 -0.566 0.6529 0.4879 -0.5795 Bcc 0.0090 4.803 1.714 1.602 0.2632 0.5712 0.7775 Baa -0.0217 -2.917 -1.041 -0.973 -0.2999 0.5993 0.7422 7 C(13) Bbb -0.0117 -1.564 -0.558 -0.522 0.9406 0.3155 0.1253 Bcc 0.0334 4.481 1.599 1.495 -0.1591 0.7357 -0.6584 Baa -0.0065 -3.449 -1.231 -1.150 0.4336 0.8942 -0.1114 8 H(1) Bbb -0.0027 -1.453 -0.518 -0.485 0.8268 -0.4439 -0.3455 Bcc 0.0092 4.902 1.749 1.635 0.3584 -0.0577 0.9318 Baa -0.3408 -45.726 -16.316 -15.253 -0.3387 0.7848 0.5190 9 C(13) Bbb -0.3384 -45.416 -16.206 -15.149 0.9171 0.1522 0.3684 Bcc 0.6792 91.143 32.522 30.402 -0.2101 -0.6007 0.7713 Baa -0.1149 -61.327 -21.883 -20.457 -0.5454 0.7336 0.4053 10 H(1) Bbb -0.1018 -54.340 -19.390 -18.126 0.7062 0.1419 0.6936 Bcc 0.2168 115.667 41.273 38.582 0.4514 0.6646 -0.5955 Baa -0.0429 -22.872 -8.161 -7.629 0.9503 -0.3078 0.0462 11 H(1) Bbb -0.0033 -1.735 -0.619 -0.579 -0.1775 -0.4141 0.8927 Bcc 0.0461 24.607 8.781 8.208 0.2556 0.8566 0.4482 Baa -0.0142 -1.900 -0.678 -0.634 0.7000 0.3819 0.6034 12 C(13) Bbb -0.0089 -1.196 -0.427 -0.399 -0.2919 0.9242 -0.2464 Bcc 0.0231 3.096 1.105 1.033 -0.6518 -0.0037 0.7584 Baa -0.0065 -3.444 -1.229 -1.149 0.6497 0.5075 0.5660 13 H(1) Bbb -0.0029 -1.544 -0.551 -0.515 -0.4070 0.8610 -0.3049 Bcc 0.0093 4.988 1.780 1.664 -0.6421 -0.0323 0.7660 Baa -0.0075 -3.997 -1.426 -1.333 0.2407 0.4924 0.8364 14 H(1) Bbb -0.0053 -2.810 -1.003 -0.937 0.1474 0.8332 -0.5329 Bcc 0.0128 6.807 2.429 2.271 0.9593 -0.2516 -0.1280 Baa -0.0072 -3.825 -1.365 -1.276 0.8741 0.0968 0.4761 15 H(1) Bbb -0.0050 -2.688 -0.959 -0.897 0.2519 0.7475 -0.6146 Bcc 0.0122 6.513 2.324 2.173 -0.4154 0.6572 0.6290 Baa -0.2584 18.697 6.671 6.237 0.8777 -0.4375 0.1954 16 O(17) Bbb -0.1887 13.653 4.872 4.554 -0.1222 0.1900 0.9741 Bcc 0.4471 -32.350 -11.543 -10.791 0.4634 0.8789 -0.1133 Baa -0.9412 68.107 24.302 22.718 0.3520 0.2611 0.8989 17 O(17) Bbb -0.9200 66.570 23.754 22.205 0.8297 -0.5315 -0.1705 Bcc 1.8612 -134.678 -48.056 -44.924 0.4332 0.8058 -0.4037 Baa -0.0061 -3.268 -1.166 -1.090 0.3227 0.0270 0.9461 18 H(1) Bbb -0.0017 -0.905 -0.323 -0.302 0.6470 0.7233 -0.2413 Bcc 0.0078 4.173 1.489 1.392 0.6908 -0.6900 -0.2159 Baa -0.0110 0.796 0.284 0.265 -0.4571 -0.5322 0.7127 19 O(17) Bbb -0.0067 0.488 0.174 0.163 0.5002 0.5087 0.7007 Bcc 0.0177 -1.284 -0.458 -0.428 0.7354 -0.6768 -0.0337 Baa -0.0186 1.349 0.481 0.450 0.4606 0.7667 0.4472 20 O(17) Bbb -0.0169 1.220 0.435 0.407 0.7849 -0.1167 -0.6085 Bcc 0.0355 -2.569 -0.917 -0.857 0.4144 -0.6313 0.6556 --------------------------------------------------------------------------------- 1\1\GINC-NODE215\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\22-Nov-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-2.0620876187,-0.796247888,-1.0495633417\H,-2.6190328481 ,0.0643009976,-0.6839122076\H,-1.9902540285,-0.7155022594,-2.133556698 5\H,-2.6052018857,-1.7063739216,-0.8037839363\C,-0.6757101103,-0.83827 52473,-0.4506870334\H,-0.1223260161,-1.7146418138,-0.8005870799\C,0.16 77431994,0.4294303127,-0.7386217118\H,0.3156042372,0.4832960897,-1.823 097174\C,1.4911170852,0.3665337061,-0.0272968616\H,1.1097156339,-0.392 0010317,1.0090271085\H,1.7825801331,1.3075064108,0.4273798097\C,2.5878 274073,-0.4039742102,-0.7062499254\H,2.9233943314,0.1207475283,-1.6059 328862\H,3.4493758412,-0.5216781188,-0.0513848019\H,2.2560136157,-1.39 8499344,-1.0074542117\O,-0.8229827043,-0.9354519046,0.9612157015\O,0.4 168159237,-1.2321644076,1.5142774065\H,-1.1019111404,1.1484365315,1.29 89361061\O,-0.5713095276,1.6082443973,-0.4574144083\O,-0.5682635284,1. 8728381732,0.942222146\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.819 9569\S2=0.758246\S2-1=0.\S2A=0.750038\RMSD=5.639e-09\RMSF=1.744e-06\Di pole=0.3630952,-0.5210054,-1.0845333\Quadrupole=4.6079345,-4.8326877,0 .2247531,1.7024704,-0.4403034,2.6032766\PG=C01 [X(C5H11O4)]\\@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 5 days 9 hours 46 minutes 55.6 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 03:12:26 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts06.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-2.0620876187,-0.796247888,-1.0495633417 H,0,-2.6190328481,0.0643009976,-0.6839122076 H,0,-1.9902540285,-0.7155022594,-2.1335566985 H,0,-2.6052018857,-1.7063739216,-0.8037839363 C,0,-0.6757101103,-0.8382752473,-0.4506870334 H,0,-0.1223260161,-1.7146418138,-0.8005870799 C,0,0.1677431994,0.4294303127,-0.7386217118 H,0,0.3156042372,0.4832960897,-1.823097174 C,0,1.4911170852,0.3665337061,-0.0272968616 H,0,1.1097156339,-0.3920010317,1.0090271085 H,0,1.7825801331,1.3075064108,0.4273798097 C,0,2.5878274073,-0.4039742102,-0.7062499254 H,0,2.9233943314,0.1207475283,-1.6059328862 H,0,3.4493758412,-0.5216781188,-0.0513848019 H,0,2.2560136157,-1.398499344,-1.0074542117 O,0,-0.8229827043,-0.9354519046,0.9612157015 O,0,0.4168159237,-1.2321644076,1.5142774065 H,0,-1.1019111404,1.1484365315,1.2989361061 O,0,-0.5713095276,1.6082443973,-0.4574144083 O,0,-0.5682635284,1.8728381732,0.942222146 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0894 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.088 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5108 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5496 calculate D2E/DX2 analytically ! ! R7 R(5,16) 1.4229 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0958 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.5037 calculate D2E/DX2 analytically ! ! R10 R(7,19) 1.4195 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5025 calculate D2E/DX2 analytically ! ! R13 R(10,17) 1.2005 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0942 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(12,15) 1.0908 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.3896 calculate D2E/DX2 analytically ! ! R18 R(18,20) 0.9679 calculate D2E/DX2 analytically ! ! R19 R(19,20) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.0265 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.2744 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0034 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6454 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.6332 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.1982 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.0822 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 113.7695 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 107.4733 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 108.6989 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 108.3628 calculate D2E/DX2 analytically ! ! A12 A(7,5,16) 107.2522 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 107.3095 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 110.9094 calculate D2E/DX2 analytically ! ! A15 A(5,7,19) 111.0495 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 110.5756 calculate D2E/DX2 analytically ! ! A17 A(8,7,19) 103.0314 calculate D2E/DX2 analytically ! ! A18 A(9,7,19) 113.5299 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 113.477 calculate D2E/DX2 analytically ! ! A20 A(7,9,12) 116.7482 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 115.98 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 110.4551 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 111.1807 calculate D2E/DX2 analytically ! ! A24 A(9,12,15) 111.7337 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.6836 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 107.6649 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 107.9556 calculate D2E/DX2 analytically ! ! A28 A(5,16,17) 108.4915 calculate D2E/DX2 analytically ! ! A29 A(10,17,16) 101.4207 calculate D2E/DX2 analytically ! ! A30 A(7,19,20) 110.3533 calculate D2E/DX2 analytically ! ! A31 A(18,20,19) 102.8226 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 178.7709 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -58.189 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,16) 60.3907 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -61.9605 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 61.0796 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,16) 179.6593 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 57.5727 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) -179.3872 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,16) -60.8075 calculate D2E/DX2 analytically ! ! D10 D(1,5,7,8) -63.5067 calculate D2E/DX2 analytically ! ! D11 D(1,5,7,9) 175.6208 calculate D2E/DX2 analytically ! ! D12 D(1,5,7,19) 48.3946 calculate D2E/DX2 analytically ! ! D13 D(6,5,7,8) 60.8271 calculate D2E/DX2 analytically ! ! D14 D(6,5,7,9) -60.0454 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,19) 172.7284 calculate D2E/DX2 analytically ! ! D16 D(16,5,7,8) 177.787 calculate D2E/DX2 analytically ! ! D17 D(16,5,7,9) 56.9144 calculate D2E/DX2 analytically ! ! D18 D(16,5,7,19) -70.3117 calculate D2E/DX2 analytically ! ! D19 D(1,5,16,17) 168.7407 calculate D2E/DX2 analytically ! ! D20 D(6,5,16,17) 48.6196 calculate D2E/DX2 analytically ! ! D21 D(7,5,16,17) -68.5607 calculate D2E/DX2 analytically ! ! D22 D(5,7,9,11) -137.8939 calculate D2E/DX2 analytically ! ! D23 D(5,7,9,12) 83.1918 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,11) 103.1834 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,12) -35.7309 calculate D2E/DX2 analytically ! ! D26 D(19,7,9,11) -12.0399 calculate D2E/DX2 analytically ! ! D27 D(19,7,9,12) -150.9542 calculate D2E/DX2 analytically ! ! D28 D(5,7,19,20) 79.8383 calculate D2E/DX2 analytically ! ! D29 D(8,7,19,20) -165.56 calculate D2E/DX2 analytically ! ! D30 D(9,7,19,20) -45.9413 calculate D2E/DX2 analytically ! ! D31 D(7,9,12,13) 69.2529 calculate D2E/DX2 analytically ! ! D32 D(7,9,12,14) -171.2604 calculate D2E/DX2 analytically ! ! D33 D(7,9,12,15) -50.5713 calculate D2E/DX2 analytically ! ! D34 D(11,9,12,13) -68.6379 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,14) 50.8488 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,15) 171.5379 calculate D2E/DX2 analytically ! ! D37 D(5,16,17,10) 50.767 calculate D2E/DX2 analytically ! ! D38 D(7,19,20,18) -68.2563 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062088 -0.796248 -1.049563 2 1 0 -2.619033 0.064301 -0.683912 3 1 0 -1.990254 -0.715502 -2.133557 4 1 0 -2.605202 -1.706374 -0.803784 5 6 0 -0.675710 -0.838275 -0.450687 6 1 0 -0.122326 -1.714642 -0.800587 7 6 0 0.167743 0.429430 -0.738622 8 1 0 0.315604 0.483296 -1.823097 9 6 0 1.491117 0.366534 -0.027297 10 1 0 1.109716 -0.392001 1.009027 11 1 0 1.782580 1.307506 0.427380 12 6 0 2.587827 -0.403974 -0.706250 13 1 0 2.923394 0.120748 -1.605933 14 1 0 3.449376 -0.521678 -0.051385 15 1 0 2.256014 -1.398499 -1.007454 16 8 0 -0.822983 -0.935452 0.961216 17 8 0 0.416816 -1.232164 1.514277 18 1 0 -1.101911 1.148437 1.298936 19 8 0 -0.571310 1.608244 -0.457414 20 8 0 -0.568264 1.872838 0.942222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088317 0.000000 3 H 1.089367 1.762080 0.000000 4 H 1.087984 1.774782 1.768695 0.000000 5 C 1.510782 2.155352 2.138960 2.145043 0.000000 6 H 2.160581 3.067865 2.502847 2.482892 1.093930 7 C 2.563419 2.811127 2.813124 3.500733 1.549644 8 H 2.808737 3.175751 2.617343 3.790087 2.147735 9 C 3.875868 4.173227 4.210354 4.656147 2.515147 10 H 3.802834 4.120415 4.426093 4.337565 2.348972 11 H 4.624783 4.706881 4.988511 5.463686 3.379138 12 C 4.679044 5.227923 4.805526 5.354747 3.302212 13 H 5.099555 5.618880 5.012149 5.877686 3.899727 14 H 5.607850 6.129359 5.827742 6.215104 4.156442 15 H 4.360101 5.100053 4.445827 4.875211 3.036255 16 O 2.366007 2.632821 3.314893 2.624090 1.422885 17 O 3.592807 3.966010 4.400866 3.838082 2.282509 18 H 3.196746 2.721892 4.005674 3.851137 2.681390 19 O 2.890440 2.574536 3.197289 3.904278 2.448755 20 O 3.650033 3.181316 4.264033 4.473077 3.049898 6 7 8 9 10 6 H 0.000000 7 C 2.164492 0.000000 8 H 2.463380 1.095834 0.000000 9 C 2.744534 1.503748 2.149503 0.000000 10 H 2.557735 2.148566 3.068825 1.339705 0.000000 11 H 3.777559 2.176758 2.809980 1.084948 1.918173 12 C 3.011923 2.559769 2.682833 1.502476 2.264317 13 H 3.646046 2.905362 2.641812 2.145675 3.223408 14 H 3.839469 3.485113 3.737574 2.150413 2.572022 15 H 2.408161 2.788274 2.823405 2.158962 2.528485 16 O 2.049879 2.394554 3.325902 2.833263 2.008220 17 O 2.425295 2.810425 3.753814 2.467065 1.200526 18 H 3.683043 2.506119 3.492686 3.015636 2.710773 19 O 3.370597 1.419464 1.979195 2.445496 2.996211 20 O 4.013260 2.334602 3.218546 2.729463 2.819499 11 12 13 14 15 11 H 0.000000 12 C 2.205154 0.000000 13 H 2.616145 1.094243 0.000000 14 H 2.520583 1.088562 1.762381 0.000000 15 H 3.099251 1.090828 1.763997 1.762668 0.000000 16 O 3.479195 3.833606 4.662741 4.410172 3.683788 17 O 3.081653 3.214021 4.224810 3.486045 3.125611 18 H 3.017483 4.477155 5.069269 5.032580 4.804371 19 O 2.532607 3.753810 3.967959 4.568078 4.163749 20 O 2.472070 4.226375 4.664182 4.781463 4.741248 16 17 18 19 20 16 O 0.000000 17 O 1.389610 0.000000 18 H 2.129424 2.831990 0.000000 19 O 2.923396 3.596093 1.891488 0.000000 20 O 2.819882 3.307366 0.967875 1.424430 0.000000 Stoichiometry C5H11O4(2) Framework group C1[X(C5H11O4)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.051860 -0.809023 -1.054843 2 1 0 -2.624137 0.031434 -0.666817 3 1 0 -1.986637 -0.701559 -2.136933 4 1 0 -2.575611 -1.735326 -0.828225 5 6 0 -0.662179 -0.837278 -0.462855 6 1 0 -0.093074 -1.693984 -0.835490 7 6 0 0.154537 0.453430 -0.724475 8 1 0 0.296304 0.535560 -1.807992 9 6 0 1.482161 0.400429 -0.020299 10 1 0 1.120709 -0.389584 0.999525 11 1 0 1.756923 1.336169 0.455104 12 6 0 2.590856 -0.331911 -0.721659 13 1 0 2.911766 0.220291 -1.610173 14 1 0 3.457581 -0.447616 -0.073302 15 1 0 2.277523 -1.325570 -1.044722 16 8 0 -0.800988 -0.970333 0.946979 17 8 0 0.447004 -1.255016 1.487800 18 1 0 -1.119788 1.099100 1.334612 19 8 0 -0.606534 1.610331 -0.412655 20 8 0 -0.602314 1.842169 0.992776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7882175 1.4458157 1.2395769 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 770 symmetry adapted cartesian basis functions of A symmetry. There are 667 symmetry adapted basis functions of A symmetry. 667 basis functions, 945 primitive gaussians, 770 cartesian basis functions 37 alpha electrons 36 beta electrons nuclear repulsion energy 525.4749150328 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 525.4620960450 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.66D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-avtz-16ooh-15-2ts06.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -497.819956864 A.U. after 1 cycles NFock= 1 Conv=0.37D-08 -V/T= 2.0057 = 0.0000 = 0.0000 = 0.5000 = 0.7582 S= 0.5041 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7582, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 667 NBasis= 667 NAE= 37 NBE= 36 NFC= 0 NFV= 0 NROrb= 667 NOA= 37 NOB= 36 NVA= 630 NVB= 631 **** Warning!!: The largest alpha MO coefficient is 0.69623904D+02 **** Warning!!: The largest beta MO coefficient is 0.69951149D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 7.27D+01 2.55D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.31D-14 1.59D-09 XBig12= 1.02D+01 5.36D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 5.25D-01 9.86D-02. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 8.67D-03 1.16D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.15D-04 1.10D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 1.30D-06 8.40D-05. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 1.66D-08 8.20D-06. 54 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 2.09D-10 9.96D-07. 5 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.90D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 2.33D-14 1.24D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 4.44D-15 4.03D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 1.55D-15 3.22D-09. 1 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 9.23D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 489 with 63 vectors. Isotropic polarizability for W= 0.000000 86.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33632 -19.31990 -19.31736 -19.30774 -10.36336 Alpha occ. eigenvalues -- -10.36258 -10.31956 -10.29873 -10.29369 -1.26189 Alpha occ. eigenvalues -- -1.23861 -1.02835 -1.00380 -0.91675 -0.85905 Alpha occ. eigenvalues -- -0.80103 -0.72681 -0.71396 -0.65857 -0.61043 Alpha occ. eigenvalues -- -0.58803 -0.57548 -0.57073 -0.55170 -0.53897 Alpha occ. eigenvalues -- -0.52225 -0.49941 -0.49247 -0.47939 -0.46860 Alpha occ. eigenvalues -- -0.45864 -0.45039 -0.44673 -0.39719 -0.37087 Alpha occ. eigenvalues -- -0.35218 -0.31097 Alpha virt. eigenvalues -- 0.02570 0.03248 0.03908 0.04150 0.05255 Alpha virt. eigenvalues -- 0.05435 0.05681 0.06524 0.06829 0.07892 Alpha virt. eigenvalues -- 0.08030 0.09070 0.10204 0.10778 0.10859 Alpha virt. eigenvalues -- 0.11016 0.11609 0.12376 0.12659 0.12843 Alpha virt. eigenvalues -- 0.13032 0.13523 0.14468 0.14849 0.14967 Alpha virt. eigenvalues -- 0.15367 0.15954 0.16288 0.16926 0.17257 Alpha virt. eigenvalues -- 0.18037 0.18933 0.19844 0.20074 0.20889 Alpha virt. eigenvalues -- 0.21371 0.22083 0.22518 0.22973 0.23065 Alpha virt. eigenvalues -- 0.23978 0.24234 0.24280 0.24980 0.25501 Alpha virt. eigenvalues -- 0.25736 0.26434 0.26738 0.27573 0.27977 Alpha virt. eigenvalues -- 0.28350 0.28841 0.29086 0.29801 0.30128 Alpha virt. eigenvalues -- 0.30752 0.31210 0.32145 0.32300 0.32916 Alpha virt. eigenvalues -- 0.33771 0.34371 0.34871 0.35235 0.35783 Alpha virt. eigenvalues -- 0.36028 0.36545 0.37283 0.37913 0.38263 Alpha virt. eigenvalues -- 0.38464 0.38718 0.39410 0.39662 0.39849 Alpha virt. eigenvalues -- 0.40388 0.41184 0.41748 0.42250 0.42874 Alpha virt. eigenvalues -- 0.43468 0.43686 0.44200 0.45026 0.45475 Alpha virt. eigenvalues -- 0.45767 0.46185 0.47025 0.47194 0.47664 Alpha virt. eigenvalues -- 0.48078 0.48590 0.49193 0.49644 0.50900 Alpha virt. eigenvalues -- 0.51574 0.51773 0.52403 0.52758 0.53306 Alpha virt. eigenvalues -- 0.53858 0.54229 0.54682 0.55002 0.55275 Alpha virt. eigenvalues -- 0.55625 0.56798 0.57191 0.57373 0.58057 Alpha virt. eigenvalues -- 0.59074 0.59576 0.60227 0.60864 0.61595 Alpha virt. eigenvalues -- 0.62086 0.62466 0.63686 0.63778 0.64659 Alpha virt. eigenvalues -- 0.66196 0.66405 0.67295 0.67596 0.68599 Alpha virt. eigenvalues -- 0.70088 0.70842 0.71332 0.72858 0.73183 Alpha virt. eigenvalues -- 0.74416 0.75303 0.75424 0.75863 0.76683 Alpha virt. eigenvalues -- 0.77559 0.78061 0.78803 0.79322 0.80066 Alpha virt. eigenvalues -- 0.80251 0.80976 0.81938 0.82569 0.83888 Alpha virt. eigenvalues -- 0.84512 0.85051 0.85989 0.86241 0.86660 Alpha virt. eigenvalues -- 0.88043 0.88553 0.89352 0.89757 0.90345 Alpha virt. eigenvalues -- 0.90771 0.91797 0.92307 0.92669 0.93419 Alpha virt. eigenvalues -- 0.93895 0.94872 0.95287 0.96357 0.96537 Alpha virt. eigenvalues -- 0.97267 0.98494 0.99066 0.99336 0.99694 Alpha virt. eigenvalues -- 1.00536 1.00749 1.01478 1.02047 1.02307 Alpha virt. eigenvalues -- 1.03235 1.03470 1.04166 1.05076 1.06177 Alpha virt. eigenvalues -- 1.06442 1.07742 1.08259 1.08839 1.09309 Alpha virt. eigenvalues -- 1.10348 1.10534 1.11859 1.12027 1.12899 Alpha virt. eigenvalues -- 1.13326 1.13533 1.14678 1.15315 1.16280 Alpha virt. eigenvalues -- 1.16505 1.17445 1.17637 1.19382 1.20194 Alpha virt. eigenvalues -- 1.20761 1.20947 1.21687 1.22710 1.23009 Alpha virt. eigenvalues -- 1.24285 1.25287 1.25795 1.26696 1.26851 Alpha virt. eigenvalues -- 1.27694 1.28492 1.29008 1.30667 1.31655 Alpha virt. eigenvalues -- 1.31792 1.32714 1.33318 1.33631 1.35709 Alpha virt. eigenvalues -- 1.36011 1.37002 1.38100 1.38465 1.39671 Alpha virt. eigenvalues -- 1.40837 1.41960 1.42993 1.43923 1.44103 Alpha virt. eigenvalues -- 1.44647 1.45719 1.46200 1.46981 1.48275 Alpha virt. eigenvalues -- 1.48777 1.49211 1.49611 1.50410 1.51844 Alpha virt. eigenvalues -- 1.53124 1.54523 1.54907 1.55379 1.55928 Alpha virt. eigenvalues -- 1.56383 1.56997 1.57404 1.58993 1.59123 Alpha virt. eigenvalues -- 1.59917 1.60420 1.60992 1.61725 1.62127 Alpha virt. eigenvalues -- 1.62745 1.63210 1.63995 1.64699 1.65184 Alpha virt. eigenvalues -- 1.67159 1.67554 1.68375 1.69055 1.69690 Alpha virt. eigenvalues -- 1.70234 1.71088 1.71565 1.72942 1.73468 Alpha virt. eigenvalues -- 1.74554 1.75034 1.75779 1.76998 1.77589 Alpha virt. eigenvalues -- 1.78147 1.78469 1.79934 1.80979 1.82074 Alpha virt. eigenvalues -- 1.82581 1.83830 1.85008 1.85620 1.86338 Alpha virt. eigenvalues -- 1.86613 1.87246 1.88300 1.90430 1.90704 Alpha virt. eigenvalues -- 1.91122 1.93080 1.93374 1.93785 1.97041 Alpha virt. eigenvalues -- 1.98160 1.98909 2.00121 2.00650 2.01405 Alpha virt. eigenvalues -- 2.02214 2.03637 2.06102 2.07519 2.08258 Alpha virt. eigenvalues -- 2.09238 2.10253 2.11026 2.11705 2.12802 Alpha virt. eigenvalues -- 2.13454 2.13817 2.14506 2.15654 2.16200 Alpha virt. eigenvalues -- 2.16691 2.18587 2.19831 2.21576 2.22457 Alpha virt. eigenvalues -- 2.22835 2.24618 2.25934 2.27888 2.28253 Alpha virt. eigenvalues -- 2.29932 2.30676 2.32644 2.34322 2.35383 Alpha virt. eigenvalues -- 2.36039 2.36977 2.38184 2.39575 2.40355 Alpha virt. eigenvalues -- 2.42987 2.43477 2.44988 2.47313 2.49323 Alpha virt. eigenvalues -- 2.50720 2.52205 2.53587 2.55458 2.56459 Alpha virt. eigenvalues -- 2.56896 2.58447 2.60804 2.62988 2.63870 Alpha virt. eigenvalues -- 2.65810 2.65923 2.68719 2.70454 2.72111 Alpha virt. eigenvalues -- 2.72524 2.75238 2.75755 2.78597 2.79482 Alpha virt. eigenvalues -- 2.81463 2.82337 2.82634 2.85597 2.87238 Alpha virt. eigenvalues -- 2.88061 2.89003 2.92151 2.92497 2.96908 Alpha virt. eigenvalues -- 2.97260 2.98948 3.00812 3.02157 3.04234 Alpha virt. eigenvalues -- 3.05614 3.09432 3.10299 3.10791 3.12888 Alpha virt. eigenvalues -- 3.15258 3.18519 3.19568 3.20917 3.21888 Alpha virt. eigenvalues -- 3.22762 3.26032 3.27308 3.27685 3.28575 Alpha virt. eigenvalues -- 3.31294 3.33800 3.34795 3.35335 3.36629 Alpha virt. eigenvalues -- 3.39043 3.40703 3.42263 3.43081 3.44269 Alpha virt. eigenvalues -- 3.45783 3.47021 3.48125 3.48436 3.49578 Alpha virt. eigenvalues -- 3.50338 3.51282 3.53049 3.54523 3.55612 Alpha virt. eigenvalues -- 3.57000 3.58031 3.59667 3.61046 3.62617 Alpha virt. eigenvalues -- 3.63844 3.64372 3.66030 3.67523 3.68494 Alpha virt. eigenvalues -- 3.68745 3.70495 3.71295 3.72585 3.74431 Alpha virt. eigenvalues -- 3.76724 3.77192 3.78097 3.79424 3.80858 Alpha virt. eigenvalues -- 3.81198 3.83936 3.85333 3.86050 3.88007 Alpha virt. eigenvalues -- 3.90116 3.92332 3.93005 3.94993 3.95534 Alpha virt. eigenvalues -- 3.96498 3.97412 3.98647 3.99729 4.00520 Alpha virt. eigenvalues -- 4.02108 4.03717 4.05046 4.05718 4.08685 Alpha virt. eigenvalues -- 4.09196 4.10223 4.10631 4.11718 4.14531 Alpha virt. eigenvalues -- 4.15132 4.15794 4.16770 4.18457 4.21893 Alpha virt. eigenvalues -- 4.22577 4.23252 4.25285 4.26530 4.29403 Alpha virt. eigenvalues -- 4.29991 4.31248 4.31486 4.32301 4.34308 Alpha virt. eigenvalues -- 4.36798 4.37595 4.40102 4.42150 4.43315 Alpha virt. eigenvalues -- 4.43963 4.44662 4.45725 4.47497 4.52299 Alpha virt. eigenvalues -- 4.52649 4.54528 4.55681 4.57079 4.58901 Alpha virt. eigenvalues -- 4.60574 4.61563 4.62915 4.64391 4.64816 Alpha virt. eigenvalues -- 4.65963 4.67790 4.69226 4.70683 4.72596 Alpha virt. eigenvalues -- 4.75298 4.76089 4.76435 4.78489 4.81121 Alpha virt. eigenvalues -- 4.82730 4.84051 4.85863 4.90081 4.90572 Alpha virt. eigenvalues -- 4.92674 4.94492 4.94973 4.96410 4.98396 Alpha virt. eigenvalues -- 4.99764 5.00667 5.02051 5.02706 5.04328 Alpha virt. eigenvalues -- 5.05769 5.08385 5.09027 5.10072 5.12495 Alpha virt. eigenvalues -- 5.15097 5.15771 5.17029 5.18212 5.19227 Alpha virt. eigenvalues -- 5.20739 5.22885 5.23680 5.26419 5.27226 Alpha virt. eigenvalues -- 5.28862 5.30811 5.31689 5.35174 5.36365 Alpha virt. eigenvalues -- 5.38575 5.39179 5.41728 5.45222 5.48120 Alpha virt. eigenvalues -- 5.49553 5.51746 5.52990 5.56050 5.56346 Alpha virt. eigenvalues -- 5.59401 5.63167 5.64469 5.66579 5.71187 Alpha virt. eigenvalues -- 5.73984 5.75541 5.79673 5.81165 5.88346 Alpha virt. eigenvalues -- 5.91697 5.93228 5.94854 5.95399 5.97084 Alpha virt. eigenvalues -- 6.00907 6.04548 6.06768 6.12322 6.21798 Alpha virt. eigenvalues -- 6.26526 6.29703 6.33945 6.36289 6.39844 Alpha virt. eigenvalues -- 6.42526 6.43665 6.49183 6.50527 6.51471 Alpha virt. eigenvalues -- 6.53131 6.55099 6.55959 6.58451 6.59701 Alpha virt. eigenvalues -- 6.63211 6.64556 6.66510 6.71701 6.76085 Alpha virt. eigenvalues -- 6.77525 6.79795 6.81014 6.81291 6.89301 Alpha virt. eigenvalues -- 6.94483 6.96398 6.99078 7.01635 7.02880 Alpha virt. eigenvalues -- 7.04111 7.05409 7.05934 7.09295 7.11426 Alpha virt. eigenvalues -- 7.13362 7.16708 7.18875 7.20425 7.24057 Alpha virt. eigenvalues -- 7.28641 7.35007 7.40187 7.43225 7.45990 Alpha virt. eigenvalues -- 7.55439 7.60330 7.69173 7.74240 7.80993 Alpha virt. eigenvalues -- 7.89233 7.99273 8.03098 8.22669 8.40117 Alpha virt. eigenvalues -- 8.46130 14.48994 15.30410 15.77035 15.92135 Alpha virt. eigenvalues -- 17.26418 17.73610 18.25579 18.46787 19.00335 Beta occ. eigenvalues -- -19.33433 -19.31991 -19.30761 -19.30649 -10.36350 Beta occ. eigenvalues -- -10.36217 -10.31228 -10.29896 -10.29371 -1.25160 Beta occ. eigenvalues -- -1.23579 -1.02619 -0.98673 -0.90543 -0.85327 Beta occ. eigenvalues -- -0.79904 -0.71837 -0.70400 -0.64928 -0.60415 Beta occ. eigenvalues -- -0.58125 -0.57260 -0.56309 -0.54148 -0.53013 Beta occ. eigenvalues -- -0.50789 -0.49814 -0.49032 -0.47485 -0.45884 Beta occ. eigenvalues -- -0.45391 -0.44700 -0.42049 -0.39124 -0.36432 Beta occ. eigenvalues -- -0.33949 Beta virt. eigenvalues -- -0.05052 0.02770 0.03335 0.04071 0.04231 Beta virt. eigenvalues -- 0.05342 0.05576 0.05734 0.06717 0.06892 Beta virt. eigenvalues -- 0.07960 0.08179 0.09142 0.10383 0.10869 Beta virt. eigenvalues -- 0.11015 0.11126 0.11693 0.12512 0.12760 Beta virt. eigenvalues -- 0.12990 0.13274 0.13782 0.14576 0.14915 Beta virt. eigenvalues -- 0.15091 0.15433 0.16127 0.16447 0.17109 Beta virt. eigenvalues -- 0.17393 0.18118 0.19060 0.19997 0.20194 Beta virt. eigenvalues -- 0.21014 0.21553 0.22307 0.22656 0.23074 Beta virt. eigenvalues -- 0.23281 0.24104 0.24318 0.24532 0.25087 Beta virt. eigenvalues -- 0.25752 0.25844 0.26606 0.26876 0.27698 Beta virt. eigenvalues -- 0.28382 0.28438 0.29017 0.29323 0.29918 Beta virt. eigenvalues -- 0.30317 0.30863 0.31310 0.32333 0.32409 Beta virt. eigenvalues -- 0.33057 0.33864 0.34438 0.35086 0.35344 Beta virt. eigenvalues -- 0.35902 0.36140 0.36704 0.37605 0.38008 Beta virt. eigenvalues -- 0.38394 0.38576 0.38865 0.39658 0.39931 Beta virt. eigenvalues -- 0.40276 0.40452 0.41338 0.42134 0.42413 Beta virt. eigenvalues -- 0.42971 0.43624 0.43891 0.44463 0.45108 Beta virt. eigenvalues -- 0.45708 0.45813 0.46276 0.47101 0.47372 Beta virt. eigenvalues -- 0.47755 0.48225 0.48764 0.49254 0.49743 Beta virt. eigenvalues -- 0.50976 0.51769 0.51991 0.52478 0.52908 Beta virt. eigenvalues -- 0.53465 0.53932 0.54470 0.54810 0.55276 Beta virt. eigenvalues -- 0.55393 0.55700 0.56860 0.57362 0.57629 Beta virt. eigenvalues -- 0.58215 0.59118 0.59682 0.60455 0.60932 Beta virt. eigenvalues -- 0.61657 0.62237 0.62595 0.63872 0.63907 Beta virt. eigenvalues -- 0.64868 0.66299 0.66486 0.67515 0.67653 Beta virt. eigenvalues -- 0.68760 0.70188 0.70920 0.71518 0.72918 Beta virt. eigenvalues -- 0.73294 0.74503 0.75369 0.75529 0.76078 Beta virt. eigenvalues -- 0.76737 0.77706 0.78220 0.78935 0.79368 Beta virt. eigenvalues -- 0.80211 0.80492 0.81039 0.82078 0.82627 Beta virt. eigenvalues -- 0.83972 0.84585 0.85096 0.86080 0.86336 Beta virt. eigenvalues -- 0.86717 0.88122 0.88666 0.89504 0.89911 Beta virt. eigenvalues -- 0.90419 0.90893 0.91848 0.92441 0.92735 Beta virt. eigenvalues -- 0.93536 0.94022 0.94997 0.95373 0.96428 Beta virt. eigenvalues -- 0.96651 0.97456 0.98672 0.99128 0.99372 Beta virt. eigenvalues -- 0.99757 1.00614 1.00918 1.01526 1.02205 Beta virt. eigenvalues -- 1.02401 1.03344 1.03610 1.04294 1.05178 Beta virt. eigenvalues -- 1.06341 1.06490 1.07803 1.08429 1.08882 Beta virt. eigenvalues -- 1.09415 1.10379 1.10682 1.11999 1.12159 Beta virt. eigenvalues -- 1.12983 1.13460 1.13632 1.14767 1.15432 Beta virt. eigenvalues -- 1.16343 1.16656 1.17560 1.17674 1.19405 Beta virt. eigenvalues -- 1.20251 1.20833 1.21147 1.21786 1.22744 Beta virt. eigenvalues -- 1.23053 1.24357 1.25340 1.25826 1.26747 Beta virt. eigenvalues -- 1.26900 1.27752 1.28615 1.29111 1.30870 Beta virt. eigenvalues -- 1.31702 1.31884 1.32790 1.33379 1.33658 Beta virt. eigenvalues -- 1.35817 1.36050 1.37167 1.38225 1.38548 Beta virt. eigenvalues -- 1.39763 1.40886 1.42004 1.43096 1.43999 Beta virt. eigenvalues -- 1.44157 1.44869 1.45801 1.46341 1.47087 Beta virt. eigenvalues -- 1.48400 1.48932 1.49339 1.49799 1.50525 Beta virt. eigenvalues -- 1.51980 1.53255 1.54621 1.55021 1.55476 Beta virt. eigenvalues -- 1.56006 1.56482 1.57125 1.57528 1.59098 Beta virt. eigenvalues -- 1.59242 1.60036 1.60604 1.61147 1.61838 Beta virt. eigenvalues -- 1.62237 1.62820 1.63432 1.64221 1.64777 Beta virt. eigenvalues -- 1.65385 1.67239 1.67599 1.68581 1.69154 Beta virt. eigenvalues -- 1.69829 1.70473 1.71231 1.71755 1.73073 Beta virt. eigenvalues -- 1.73596 1.74781 1.75332 1.75895 1.77087 Beta virt. eigenvalues -- 1.77729 1.78440 1.78680 1.80239 1.81083 Beta virt. eigenvalues -- 1.82169 1.82706 1.84040 1.85131 1.85706 Beta virt. eigenvalues -- 1.86420 1.86760 1.87409 1.88488 1.90513 Beta virt. eigenvalues -- 1.90963 1.91324 1.93214 1.93538 1.94052 Beta virt. eigenvalues -- 1.97265 1.98365 1.99051 2.00343 2.00809 Beta virt. eigenvalues -- 2.01536 2.02410 2.03915 2.06261 2.07734 Beta virt. eigenvalues -- 2.08409 2.09473 2.10463 2.11221 2.11828 Beta virt. eigenvalues -- 2.12966 2.13642 2.14049 2.14704 2.15772 Beta virt. eigenvalues -- 2.16339 2.16926 2.18811 2.20086 2.21807 Beta virt. eigenvalues -- 2.22573 2.23106 2.24763 2.26190 2.28058 Beta virt. eigenvalues -- 2.28552 2.30270 2.30869 2.32900 2.34662 Beta virt. eigenvalues -- 2.35666 2.36189 2.37161 2.38558 2.39809 Beta virt. eigenvalues -- 2.40561 2.43207 2.43629 2.45424 2.47721 Beta virt. eigenvalues -- 2.49539 2.50897 2.52524 2.53979 2.55624 Beta virt. eigenvalues -- 2.56726 2.57196 2.58694 2.61118 2.63314 Beta virt. eigenvalues -- 2.64036 2.66067 2.66100 2.68949 2.70542 Beta virt. eigenvalues -- 2.72272 2.72731 2.75382 2.76018 2.78736 Beta virt. eigenvalues -- 2.79647 2.81688 2.82625 2.82935 2.85891 Beta virt. eigenvalues -- 2.87454 2.88344 2.89162 2.92406 2.92927 Beta virt. eigenvalues -- 2.97114 2.97501 2.99536 3.01043 3.02528 Beta virt. eigenvalues -- 3.04557 3.05948 3.09609 3.10486 3.10928 Beta virt. eigenvalues -- 3.13192 3.15429 3.18635 3.19767 3.21225 Beta virt. eigenvalues -- 3.22223 3.22919 3.26183 3.27466 3.27981 Beta virt. eigenvalues -- 3.28819 3.31657 3.33983 3.35134 3.35695 Beta virt. eigenvalues -- 3.36975 3.39645 3.41020 3.42550 3.43251 Beta virt. eigenvalues -- 3.44552 3.46053 3.47427 3.48331 3.48626 Beta virt. eigenvalues -- 3.50138 3.50740 3.51524 3.53260 3.54914 Beta virt. eigenvalues -- 3.55902 3.57225 3.58378 3.59928 3.61270 Beta virt. eigenvalues -- 3.62823 3.64218 3.64694 3.66381 3.67997 Beta virt. eigenvalues -- 3.68707 3.68906 3.70867 3.71503 3.72842 Beta virt. eigenvalues -- 3.74835 3.76808 3.77615 3.78517 3.79755 Beta virt. eigenvalues -- 3.81325 3.81724 3.84257 3.85547 3.86260 Beta virt. eigenvalues -- 3.88242 3.90351 3.92587 3.93343 3.95193 Beta virt. eigenvalues -- 3.96036 3.96994 3.97622 3.98809 4.00016 Beta virt. eigenvalues -- 4.00878 4.02249 4.04043 4.05322 4.05989 Beta virt. eigenvalues -- 4.09271 4.09593 4.10467 4.11167 4.12155 Beta virt. eigenvalues -- 4.14794 4.15376 4.16083 4.17083 4.18747 Beta virt. eigenvalues -- 4.22131 4.22974 4.23642 4.25778 4.26842 Beta virt. eigenvalues -- 4.29660 4.30258 4.31604 4.31788 4.32713 Beta virt. eigenvalues -- 4.34697 4.37072 4.37744 4.40361 4.42681 Beta virt. eigenvalues -- 4.43579 4.44098 4.44745 4.45961 4.47665 Beta virt. eigenvalues -- 4.52493 4.52834 4.54767 4.55914 4.57191 Beta virt. eigenvalues -- 4.59135 4.60940 4.61834 4.63166 4.64693 Beta virt. eigenvalues -- 4.64994 4.66116 4.68080 4.69411 4.71007 Beta virt. eigenvalues -- 4.73042 4.75518 4.76242 4.76766 4.78645 Beta virt. eigenvalues -- 4.81392 4.82904 4.84355 4.86114 4.90254 Beta virt. eigenvalues -- 4.90964 4.92928 4.94744 4.95222 4.96671 Beta virt. eigenvalues -- 4.98575 5.00028 5.00843 5.02246 5.02962 Beta virt. eigenvalues -- 5.04528 5.05913 5.08539 5.09244 5.10350 Beta virt. eigenvalues -- 5.12764 5.15365 5.15972 5.17405 5.18349 Beta virt. eigenvalues -- 5.19505 5.21090 5.23068 5.24030 5.26580 Beta virt. eigenvalues -- 5.27544 5.29066 5.31039 5.31823 5.35369 Beta virt. eigenvalues -- 5.36605 5.38792 5.39626 5.41982 5.45600 Beta virt. eigenvalues -- 5.48348 5.50098 5.51983 5.53212 5.56303 Beta virt. eigenvalues -- 5.56626 5.59690 5.63569 5.64803 5.66790 Beta virt. eigenvalues -- 5.71359 5.74335 5.76315 5.80062 5.81622 Beta virt. eigenvalues -- 5.88712 5.92202 5.93479 5.94914 5.95689 Beta virt. eigenvalues -- 5.97387 6.01182 6.04720 6.06968 6.12519 Beta virt. eigenvalues -- 6.22027 6.27027 6.30419 6.34255 6.37025 Beta virt. eigenvalues -- 6.40060 6.42854 6.44297 6.49604 6.50737 Beta virt. eigenvalues -- 6.51822 6.53251 6.55184 6.56378 6.58637 Beta virt. eigenvalues -- 6.59998 6.63654 6.65315 6.67519 6.73006 Beta virt. eigenvalues -- 6.76384 6.77811 6.80138 6.81291 6.81389 Beta virt. eigenvalues -- 6.91128 6.94795 6.96686 6.99334 7.01839 Beta virt. eigenvalues -- 7.03345 7.04447 7.05935 7.07444 7.09753 Beta virt. eigenvalues -- 7.11666 7.14219 7.17505 7.19688 7.21093 Beta virt. eigenvalues -- 7.26353 7.28815 7.36179 7.40657 7.44276 Beta virt. eigenvalues -- 7.46255 7.56651 7.62087 7.69212 7.74298 Beta virt. eigenvalues -- 7.81898 7.89723 8.01640 8.04460 8.22716 Beta virt. eigenvalues -- 8.40144 8.46678 14.50349 15.30650 15.77103 Beta virt. eigenvalues -- 15.92168 17.26654 17.73677 18.25626 18.47570 Beta virt. eigenvalues -- 19.00409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.431014 0.397015 0.413902 0.466024 -0.368130 -0.181156 2 H 0.397015 0.390830 -0.009699 -0.000683 -0.079947 0.003270 3 H 0.413902 -0.009699 0.368473 -0.007611 0.003143 -0.008463 4 H 0.466024 -0.000683 -0.007611 0.401781 -0.038651 -0.041198 5 C -0.368130 -0.079947 0.003143 -0.038651 5.955300 0.208715 6 H -0.181156 0.003270 -0.008463 -0.041198 0.208715 0.722529 7 C 0.024514 -0.018380 0.011798 -0.014723 -0.190151 -0.014910 8 H -0.047390 -0.006218 -0.020321 0.002417 -0.017424 0.004019 9 C -0.037188 -0.005867 0.004090 0.000155 0.126807 -0.058209 10 H 0.004551 -0.001115 0.001973 -0.001163 -0.084850 -0.032291 11 H 0.007204 -0.000189 0.000838 0.000408 0.043713 0.004377 12 C -0.004519 -0.000776 -0.001070 0.000204 -0.013784 -0.005837 13 H 0.001326 0.000000 0.000249 -0.000148 -0.013736 -0.005454 14 H -0.001261 -0.000168 -0.000015 -0.000123 -0.003987 -0.002705 15 H 0.001673 0.000171 -0.000514 0.000821 0.025447 0.013835 16 O 0.094163 0.013793 -0.006568 0.022926 -0.133985 -0.188176 17 O -0.005384 -0.000555 0.002075 -0.000247 -0.050438 -0.014966 18 H 0.004820 0.002835 -0.000747 0.000356 -0.030404 0.005268 19 O 0.027231 0.009759 -0.007541 0.006564 0.075846 0.003258 20 O 0.007083 0.004844 0.001517 -0.000566 -0.026877 -0.008740 7 8 9 10 11 12 1 C 0.024514 -0.047390 -0.037188 0.004551 0.007204 -0.004519 2 H -0.018380 -0.006218 -0.005867 -0.001115 -0.000189 -0.000776 3 H 0.011798 -0.020321 0.004090 0.001973 0.000838 -0.001070 4 H -0.014723 0.002417 0.000155 -0.001163 0.000408 0.000204 5 C -0.190151 -0.017424 0.126807 -0.084850 0.043713 -0.013784 6 H -0.014910 0.004019 -0.058209 -0.032291 0.004377 -0.005837 7 C 6.562425 0.051575 -0.173146 -0.009144 -0.227372 0.046603 8 H 0.051575 0.731617 -0.099252 0.021602 -0.086807 0.003293 9 C -0.173146 -0.099252 6.401637 0.190485 0.277818 -0.115599 10 H -0.009144 0.021602 0.190485 0.496981 -0.077787 -0.028213 11 H -0.227372 -0.086807 0.277818 -0.077787 0.914229 -0.141728 12 C 0.046603 0.003293 -0.115599 -0.028213 -0.141728 6.059124 13 H 0.012960 -0.013178 -0.017277 0.005059 -0.006306 0.426018 14 H 0.030539 0.008052 -0.004004 -0.001792 -0.059054 0.463888 15 H -0.072234 -0.015330 -0.034087 -0.025072 0.033094 0.346978 16 O 0.053854 0.004783 0.057736 0.054281 0.003745 0.009214 17 O 0.096811 -0.014326 -0.259433 -0.019977 -0.010584 0.011678 18 H 0.038237 0.004890 -0.003598 -0.015607 -0.006957 0.003295 19 O -0.461157 0.020444 0.032903 0.010467 0.011139 -0.009378 20 O -0.075426 -0.001724 0.079458 0.032007 -0.099731 0.001805 13 14 15 16 17 18 1 C 0.001326 -0.001261 0.001673 0.094163 -0.005384 0.004820 2 H 0.000000 -0.000168 0.000171 0.013793 -0.000555 0.002835 3 H 0.000249 -0.000015 -0.000514 -0.006568 0.002075 -0.000747 4 H -0.000148 -0.000123 0.000821 0.022926 -0.000247 0.000356 5 C -0.013736 -0.003987 0.025447 -0.133985 -0.050438 -0.030404 6 H -0.005454 -0.002705 0.013835 -0.188176 -0.014966 0.005268 7 C 0.012960 0.030539 -0.072234 0.053854 0.096811 0.038237 8 H -0.013178 0.008052 -0.015330 0.004783 -0.014326 0.004890 9 C -0.017277 -0.004004 -0.034087 0.057736 -0.259433 -0.003598 10 H 0.005059 -0.001792 -0.025072 0.054281 -0.019977 -0.015607 11 H -0.006306 -0.059054 0.033094 0.003745 -0.010584 -0.006957 12 C 0.426018 0.463888 0.346978 0.009214 0.011678 0.003295 13 H 0.376108 0.009305 -0.014230 0.002880 -0.000855 -0.000393 14 H 0.009305 0.399083 -0.035518 0.001344 -0.005068 0.000691 15 H -0.014230 -0.035518 0.429257 -0.009376 0.030626 0.000328 16 O 0.002880 0.001344 -0.009376 8.789147 -0.297564 0.008336 17 O -0.000855 -0.005068 0.030626 -0.297564 9.101558 0.002188 18 H -0.000393 0.000691 0.000328 0.008336 0.002188 0.550489 19 O -0.000088 -0.003046 0.002710 -0.021753 0.011747 0.046775 20 O -0.000727 0.002349 -0.000653 0.004550 -0.012287 0.157825 19 20 1 C 0.027231 0.007083 2 H 0.009759 0.004844 3 H -0.007541 0.001517 4 H 0.006564 -0.000566 5 C 0.075846 -0.026877 6 H 0.003258 -0.008740 7 C -0.461157 -0.075426 8 H 0.020444 -0.001724 9 C 0.032903 0.079458 10 H 0.010467 0.032007 11 H 0.011139 -0.099731 12 C -0.009378 0.001805 13 H -0.000088 -0.000727 14 H -0.003046 0.002349 15 H 0.002710 -0.000653 16 O -0.021753 0.004550 17 O 0.011747 -0.012287 18 H 0.046775 0.157825 19 O 9.062244 -0.232925 20 O -0.232925 8.563405 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.015772 0.001273 -0.002380 0.002311 -0.032984 0.003323 2 H 0.001273 0.001851 -0.000586 -0.000123 -0.007791 0.001512 3 H -0.002380 -0.000586 0.000068 -0.000255 0.005904 -0.001088 4 H 0.002311 -0.000123 -0.000255 0.000317 -0.004223 0.000196 5 C -0.032984 -0.007791 0.005904 -0.004223 0.140784 -0.022411 6 H 0.003323 0.001512 -0.001088 0.000196 -0.022411 0.007564 7 C 0.020978 0.005342 -0.003361 0.001699 -0.054716 0.015033 8 H -0.002060 -0.000267 0.000236 0.000055 -0.000607 -0.001369 9 C -0.013729 -0.002686 0.000814 -0.000752 0.052583 -0.009049 10 H -0.000284 0.000004 -0.000169 -0.000043 -0.004893 -0.000157 11 H -0.001601 -0.000263 0.000031 -0.000047 0.002768 -0.000737 12 C -0.000953 -0.000078 0.000226 -0.000090 0.000993 -0.000251 13 H -0.000179 0.000003 -0.000022 -0.000001 0.000646 0.000309 14 H 0.000157 0.000006 0.000016 0.000006 -0.000170 0.000022 15 H -0.000233 -0.000068 0.000039 -0.000044 -0.000121 -0.000098 16 O 0.002872 -0.000157 -0.000237 0.001428 -0.017959 -0.000717 17 O 0.008445 0.001728 -0.000248 -0.000299 -0.014761 0.008334 18 H 0.000444 0.000106 0.000015 0.000027 -0.000686 -0.000124 19 O -0.000389 -0.000026 0.000416 -0.000099 -0.002712 -0.000982 20 O -0.001733 -0.000476 0.000171 -0.000169 0.004722 0.000181 7 8 9 10 11 12 1 C 0.020978 -0.002060 -0.013729 -0.000284 -0.001601 -0.000953 2 H 0.005342 -0.000267 -0.002686 0.000004 -0.000263 -0.000078 3 H -0.003361 0.000236 0.000814 -0.000169 0.000031 0.000226 4 H 0.001699 0.000055 -0.000752 -0.000043 -0.000047 -0.000090 5 C -0.054716 -0.000607 0.052583 -0.004893 0.002768 0.000993 6 H 0.015033 -0.001369 -0.009049 -0.000157 -0.000737 -0.000251 7 C 0.004428 0.016682 -0.110303 0.003221 -0.001334 0.013554 8 H 0.016682 0.017102 -0.006075 -0.001863 0.002228 0.001989 9 C -0.110303 -0.006075 0.748140 0.016775 0.042969 -0.009906 10 H 0.003221 -0.001863 0.016775 -0.092466 0.004293 0.001352 11 H -0.001334 0.002228 0.042969 0.004293 -0.048104 0.004751 12 C 0.013554 0.001989 -0.009906 0.001352 0.004751 -0.016353 13 H -0.000146 0.000956 -0.003626 -0.001100 0.000435 0.009326 14 H 0.000265 -0.000227 -0.009969 0.003454 0.001293 0.004319 15 H 0.000772 0.000736 0.004704 -0.000325 -0.000700 -0.002607 16 O -0.011916 0.000617 0.028869 -0.004162 0.003136 0.001660 17 O 0.047883 0.000085 -0.142201 -0.031448 -0.010455 -0.002563 18 H 0.000517 -0.000027 -0.000082 0.001074 0.000009 0.000071 19 O 0.010280 -0.000024 -0.002853 -0.000052 0.000153 -0.000459 20 O -0.004621 0.000327 0.001070 0.000778 0.000187 -0.000221 13 14 15 16 17 18 1 C -0.000179 0.000157 -0.000233 0.002872 0.008445 0.000444 2 H 0.000003 0.000006 -0.000068 -0.000157 0.001728 0.000106 3 H -0.000022 0.000016 0.000039 -0.000237 -0.000248 0.000015 4 H -0.000001 0.000006 -0.000044 0.001428 -0.000299 0.000027 5 C 0.000646 -0.000170 -0.000121 -0.017959 -0.014761 -0.000686 6 H 0.000309 0.000022 -0.000098 -0.000717 0.008334 -0.000124 7 C -0.000146 0.000265 0.000772 -0.011916 0.047883 0.000517 8 H 0.000956 -0.000227 0.000736 0.000617 0.000085 -0.000027 9 C -0.003626 -0.009969 0.004704 0.028869 -0.142201 -0.000082 10 H -0.001100 0.003454 -0.000325 -0.004162 -0.031448 0.001074 11 H 0.000435 0.001293 -0.000700 0.003136 -0.010455 0.000009 12 C 0.009326 0.004319 -0.002607 0.001660 -0.002563 0.000071 13 H 0.009191 0.000985 0.001063 -0.000172 0.000479 0.000011 14 H 0.000985 -0.001044 0.001709 -0.000135 0.001079 -0.000031 15 H 0.001063 0.001709 0.000170 0.000486 -0.000936 0.000033 16 O -0.000172 -0.000135 0.000486 0.099237 -0.039276 -0.000074 17 O 0.000479 0.001079 -0.000936 -0.039276 0.574798 -0.000934 18 H 0.000011 -0.000031 0.000033 -0.000074 -0.000934 -0.000576 19 O 0.000147 -0.000021 0.000011 -0.000016 -0.000450 0.000170 20 O -0.000026 0.000049 -0.000043 0.000536 -0.000502 0.000155 19 20 1 C -0.000389 -0.001733 2 H -0.000026 -0.000476 3 H 0.000416 0.000171 4 H -0.000099 -0.000169 5 C -0.002712 0.004722 6 H -0.000982 0.000181 7 C 0.010280 -0.004621 8 H -0.000024 0.000327 9 C -0.002853 0.001070 10 H -0.000052 0.000778 11 H 0.000153 0.000187 12 C -0.000459 -0.000221 13 H 0.000147 -0.000026 14 H -0.000021 0.000049 15 H 0.000011 -0.000043 16 O -0.000016 0.000536 17 O -0.000450 -0.000502 18 H 0.000170 0.000155 19 O -0.001809 -0.001846 20 O -0.001846 0.007637 Mulliken charges and spin densities: 1 2 1 C -1.235492 -0.000949 2 H 0.301078 -0.000694 3 H 0.254490 -0.000410 4 H 0.203457 -0.000105 5 C 0.613393 0.044368 6 H 0.596833 -0.000506 7 C 0.327325 -0.045743 8 H 0.469278 0.028495 9 C -0.363430 0.584693 10 H 0.479605 -0.106008 11 H 0.419950 -0.000986 12 C -1.051195 0.004760 13 H 0.238486 0.018279 14 H 0.201490 0.001763 15 H 0.322073 0.004549 16 O -0.463329 0.064021 17 O -0.564998 0.398759 18 H 0.231373 0.000097 19 O -0.585200 -0.000559 20 O -0.395186 0.006178 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.476467 -0.002159 5 C 1.210226 0.043862 7 C 0.796603 -0.017248 9 C 0.056520 0.583707 12 C -0.289146 0.029350 16 O -0.463329 0.064021 17 O -0.085393 0.292751 19 O -0.585200 -0.000559 20 O -0.163813 0.006275 APT charges: 1 1 C 0.027106 2 H 0.020068 3 H 0.007725 4 H 0.004640 5 C 0.369337 6 H -0.036727 7 C 0.213453 8 H 0.004595 9 C 0.269588 10 H -0.152332 11 H 0.001720 12 C -0.009441 13 H -0.011759 14 H 0.005232 15 H 0.008103 16 O -0.450177 17 O 0.039524 18 H 0.265447 19 O -0.304207 20 O -0.271895 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059539 5 C 0.332611 7 C 0.218047 9 C 0.271308 12 C -0.007866 16 O -0.450177 17 O -0.112808 19 O -0.304207 20 O -0.006448 Electronic spatial extent (au): = 1189.6707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9364 Y= -1.2408 Z= -2.7907 Tot= 3.1944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5526 YY= -62.2107 ZZ= -55.1808 XY= 2.5722 XZ= -0.6286 YZ= 3.3167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0954 YY= -6.5627 ZZ= 0.4672 XY= 2.5722 XZ= -0.6286 YZ= 3.3167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.6738 YYY= -8.3370 ZZZ= 2.6163 XYY= 1.0837 XXY= 1.2476 XXZ= 4.2697 XZZ= -3.8955 YZZ= 5.7258 YYZ= -3.2514 XYZ= -2.0337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -703.7098 YYYY= -465.6844 ZZZZ= -329.8221 XXXY= -3.8769 XXXZ= 1.4801 YYYX= 10.4341 YYYZ= -2.7689 ZZZX= -6.9616 ZZZY= 1.1864 XXYY= -193.7403 XXZZ= -173.3395 YYZZ= -138.3537 XXYZ= 1.9164 YYXZ= -0.9035 ZZXY= -1.0638 N-N= 5.254620960450D+02 E-N=-2.217724773776D+03 KE= 4.949833154734D+02 Exact polarizability: 97.498 5.337 80.143 -3.339 -2.152 83.134 Approx polarizability: 95.630 4.238 88.520 -3.208 -4.710 97.311 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00113 -1.27529 -0.45505 -0.42539 2 H(1) 0.00006 0.27653 0.09867 0.09224 3 H(1) -0.00018 -0.80482 -0.28718 -0.26846 4 H(1) 0.00017 0.76523 0.27305 0.25525 5 C(13) 0.00042 0.46796 0.16698 0.15610 6 H(1) 0.00044 1.97906 0.70618 0.66014 7 C(13) -0.00507 -5.70033 -2.03402 -1.90142 8 H(1) 0.01491 66.65120 23.78280 22.23245 9 C(13) 0.07476 84.04494 29.98933 28.03438 10 H(1) -0.02026 -90.54843 -32.30993 -30.20371 11 H(1) -0.00183 -8.16092 -2.91202 -2.72219 12 C(13) -0.00874 -9.82733 -3.50664 -3.27804 13 H(1) 0.01572 70.25666 25.06932 23.43510 14 H(1) 0.00230 10.27421 3.66609 3.42711 15 H(1) 0.00325 14.50649 5.17628 4.83885 16 O(17) 0.01813 -10.99046 -3.92167 -3.66602 17 O(17) 0.04115 -24.94519 -8.90106 -8.32082 18 H(1) -0.00005 -0.22573 -0.08055 -0.07530 19 O(17) 0.00322 -1.94974 -0.69572 -0.65036 20 O(17) 0.00017 -0.10420 -0.03718 -0.03476 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.002291 -0.003053 0.000762 2 Atom 0.003310 -0.002074 -0.001235 3 Atom 0.001113 -0.001882 0.000769 4 Atom 0.002217 -0.001896 -0.000321 5 Atom -0.004870 0.012654 -0.007784 6 Atom -0.003669 -0.000356 0.004024 7 Atom -0.011424 0.009106 0.002318 8 Atom -0.001896 -0.005675 0.007571 9 Atom -0.293786 0.027378 0.266408 10 Atom -0.040825 0.031835 0.008990 11 Atom -0.035805 0.029224 0.006581 12 Atom 0.002104 -0.009677 0.007573 13 Atom 0.000650 -0.003798 0.003148 14 Atom 0.011193 -0.004665 -0.006527 15 Atom -0.003691 0.002389 0.001301 16 Atom -0.105886 0.289069 -0.183183 17 Atom -0.400680 0.884515 -0.483834 18 Atom 0.002385 0.002832 -0.005216 19 Atom 0.005610 0.003266 -0.008876 20 Atom -0.008249 0.002963 0.005287 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000760 0.003948 -0.000306 2 Atom -0.001003 0.002188 -0.000981 3 Atom 0.000777 0.002745 0.000075 4 Atom 0.001618 0.002660 0.000640 5 Atom 0.030323 -0.008233 -0.025987 6 Atom 0.003069 0.002034 0.005836 7 Atom -0.003461 0.006963 -0.026304 8 Atom -0.001697 0.004158 -0.000268 9 Atom 0.129062 -0.164525 -0.472490 10 Atom 0.100820 -0.082748 -0.129991 11 Atom 0.022398 0.003919 0.019518 12 Atom -0.001327 -0.018027 -0.001299 13 Atom -0.000921 -0.007330 -0.001326 14 Atom -0.004614 -0.002661 -0.000335 15 Atom -0.004888 -0.005392 0.007030 16 Atom 0.285675 -0.045341 -0.057367 17 Atom 0.968929 -0.493148 -0.909799 18 Atom -0.004576 -0.002771 0.001305 19 Atom -0.013220 0.000780 0.002172 20 Atom -0.014327 0.013861 -0.022283 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0036 -0.477 -0.170 -0.159 -0.3842 0.8273 0.4099 1 C(13) Bbb -0.0020 -0.270 -0.096 -0.090 -0.5046 -0.5599 0.6572 Bcc 0.0056 0.747 0.267 0.249 0.7732 0.0457 0.6325 Baa -0.0028 -1.473 -0.526 -0.491 -0.1048 0.7613 0.6399 2 H(1) Bbb -0.0017 -0.902 -0.322 -0.301 -0.4159 -0.6181 0.6671 Bcc 0.0045 2.375 0.847 0.792 0.9034 -0.1962 0.3814 Baa -0.0024 -1.259 -0.449 -0.420 -0.5035 0.7528 0.4239 3 H(1) Bbb -0.0014 -0.747 -0.266 -0.249 0.4606 0.6490 -0.6054 Bcc 0.0038 2.006 0.716 0.669 0.7309 0.1096 0.6736 Baa -0.0025 -1.356 -0.484 -0.452 -0.4540 0.8382 0.3022 4 H(1) Bbb -0.0018 -0.972 -0.347 -0.324 -0.3421 -0.4771 0.8096 Bcc 0.0044 2.328 0.831 0.777 0.8227 0.2642 0.5033 Baa -0.0329 -4.421 -1.577 -1.475 -0.5664 0.6588 0.4951 5 C(13) Bbb -0.0147 -1.971 -0.703 -0.657 0.6540 -0.0063 0.7565 Bcc 0.0476 6.391 2.281 2.132 0.5015 0.7523 -0.4273 Baa -0.0058 -3.105 -1.108 -1.036 0.7103 -0.6601 0.2445 6 H(1) Bbb -0.0032 -1.697 -0.606 -0.566 0.6529 0.4879 -0.5795 Bcc 0.0090 4.803 1.714 1.602 0.2632 0.5712 0.7775 Baa -0.0217 -2.917 -1.041 -0.973 -0.2999 0.5993 0.7422 7 C(13) Bbb -0.0117 -1.564 -0.558 -0.522 0.9406 0.3155 0.1253 Bcc 0.0334 4.481 1.599 1.495 -0.1591 0.7357 -0.6584 Baa -0.0065 -3.449 -1.231 -1.150 0.4336 0.8942 -0.1114 8 H(1) Bbb -0.0027 -1.453 -0.518 -0.485 0.8268 -0.4439 -0.3455 Bcc 0.0092 4.902 1.749 1.635 0.3584 -0.0577 0.9318 Baa -0.3408 -45.726 -16.316 -15.253 -0.3387 0.7848 0.5190 9 C(13) Bbb -0.3384 -45.416 -16.206 -15.149 0.9171 0.1522 0.3684 Bcc 0.6792 91.143 32.522 30.402 -0.2101 -0.6007 0.7713 Baa -0.1149 -61.327 -21.883 -20.457 -0.5454 0.7336 0.4053 10 H(1) Bbb -0.1018 -54.340 -19.390 -18.126 0.7062 0.1419 0.6936 Bcc 0.2168 115.667 41.273 38.582 0.4514 0.6646 -0.5955 Baa -0.0429 -22.872 -8.161 -7.629 0.9503 -0.3078 0.0462 11 H(1) Bbb -0.0033 -1.735 -0.619 -0.579 -0.1775 -0.4141 0.8927 Bcc 0.0461 24.607 8.781 8.208 0.2556 0.8566 0.4482 Baa -0.0142 -1.900 -0.678 -0.634 0.7000 0.3819 0.6034 12 C(13) Bbb -0.0089 -1.196 -0.427 -0.399 -0.2919 0.9242 -0.2464 Bcc 0.0231 3.096 1.105 1.033 -0.6518 -0.0037 0.7584 Baa -0.0065 -3.444 -1.229 -1.149 0.6497 0.5075 0.5660 13 H(1) Bbb -0.0029 -1.544 -0.551 -0.515 -0.4070 0.8610 -0.3049 Bcc 0.0093 4.988 1.780 1.664 -0.6421 -0.0323 0.7660 Baa -0.0075 -3.997 -1.426 -1.333 0.2407 0.4924 0.8364 14 H(1) Bbb -0.0053 -2.810 -1.003 -0.937 0.1474 0.8332 -0.5329 Bcc 0.0128 6.807 2.429 2.271 0.9593 -0.2516 -0.1280 Baa -0.0072 -3.825 -1.365 -1.276 0.8741 0.0968 0.4761 15 H(1) Bbb -0.0050 -2.688 -0.959 -0.897 0.2519 0.7475 -0.6146 Bcc 0.0122 6.513 2.324 2.173 -0.4154 0.6572 0.6290 Baa -0.2584 18.697 6.671 6.237 0.8777 -0.4375 0.1954 16 O(17) Bbb -0.1887 13.653 4.872 4.554 -0.1222 0.1900 0.9741 Bcc 0.4471 -32.350 -11.543 -10.791 0.4634 0.8789 -0.1133 Baa -0.9412 68.107 24.302 22.718 0.3520 0.2611 0.8989 17 O(17) Bbb -0.9200 66.570 23.754 22.205 0.8297 -0.5315 -0.1705 Bcc 1.8612 -134.678 -48.056 -44.924 0.4332 0.8058 -0.4037 Baa -0.0061 -3.268 -1.166 -1.090 0.3227 0.0270 0.9461 18 H(1) Bbb -0.0017 -0.905 -0.323 -0.302 0.6470 0.7233 -0.2413 Bcc 0.0078 4.173 1.489 1.392 0.6908 -0.6900 -0.2159 Baa -0.0110 0.796 0.284 0.265 -0.4570 -0.5321 0.7127 19 O(17) Bbb -0.0067 0.488 0.174 0.163 0.5003 0.5087 0.7007 Bcc 0.0177 -1.284 -0.458 -0.428 0.7354 -0.6768 -0.0337 Baa -0.0186 1.349 0.481 0.450 0.4606 0.7667 0.4472 20 O(17) Bbb -0.0169 1.220 0.435 0.407 0.7849 -0.1167 -0.6085 Bcc 0.0355 -2.569 -0.917 -0.857 0.4144 -0.6313 0.6556 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1849.9392 -6.8663 -0.6718 -0.0010 -0.0008 -0.0006 Low frequencies --- 6.5754 97.1392 140.2422 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.4264410 24.1324617 11.7729907 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -1849.9392 97.1359 140.2399 Red. masses -- 1.1038 4.2444 2.8466 Frc consts -- 2.2256 0.0236 0.0330 IR Inten -- 687.3319 1.5392 2.1361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.11 0.16 0.18 0.00 -0.09 -0.05 2 1 0.00 0.00 0.00 -0.03 0.13 0.36 -0.02 -0.06 -0.15 3 1 0.00 0.00 0.00 -0.22 0.33 0.19 0.07 -0.18 -0.06 4 1 -0.01 0.00 0.00 -0.13 0.16 0.10 -0.01 -0.07 0.00 5 6 0.00 0.00 -0.01 -0.05 0.01 0.04 -0.03 -0.04 0.03 6 1 0.01 0.01 0.00 -0.15 -0.01 -0.06 0.00 -0.05 0.09 7 6 0.00 0.01 0.00 0.03 -0.05 0.01 -0.02 -0.05 0.02 8 1 -0.02 0.00 0.00 0.09 -0.14 0.01 0.00 -0.06 0.02 9 6 -0.02 -0.03 0.05 0.00 -0.03 0.08 -0.03 -0.06 0.04 10 1 0.49 0.68 -0.53 0.04 -0.15 0.00 -0.02 -0.17 -0.03 11 1 0.01 0.04 -0.10 -0.09 -0.06 0.18 -0.11 -0.11 0.19 12 6 0.00 0.00 -0.01 0.09 0.12 0.07 0.05 0.19 -0.08 13 1 0.01 -0.01 0.00 0.13 0.25 0.17 0.13 0.50 0.14 14 1 -0.01 0.00 0.00 0.05 0.08 0.12 -0.01 -0.02 -0.04 15 1 0.00 0.00 0.01 0.16 0.14 -0.08 0.10 0.29 -0.46 16 8 0.02 0.00 0.01 0.05 -0.08 0.04 -0.07 0.01 0.02 17 8 -0.04 -0.02 0.00 0.07 -0.21 -0.08 -0.10 -0.08 0.03 18 1 -0.01 0.01 0.01 -0.14 0.05 -0.18 0.11 0.24 0.11 19 8 0.00 0.00 0.00 0.07 0.02 -0.15 -0.01 -0.04 0.01 20 8 0.00 0.00 0.00 -0.13 0.06 -0.15 0.19 0.12 -0.02 4 5 6 A A A Frequencies -- 160.2610 182.1077 198.3883 Red. masses -- 2.9347 1.3389 1.1419 Frc consts -- 0.0444 0.0262 0.0265 IR Inten -- 12.7616 0.1992 0.6436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 -0.03 0.04 0.00 0.00 0.01 0.00 2 1 -0.10 -0.20 0.16 0.04 0.13 -0.09 -0.16 -0.30 0.44 3 1 -0.05 0.15 0.01 -0.03 -0.10 -0.01 -0.03 0.60 0.06 4 1 0.10 -0.16 -0.16 -0.11 0.11 0.11 0.17 -0.20 -0.47 5 6 0.00 -0.01 -0.03 -0.03 -0.01 0.00 0.00 -0.01 0.00 6 1 0.04 0.04 -0.10 -0.06 -0.04 0.01 0.00 -0.01 0.01 7 6 -0.05 0.03 0.01 0.00 -0.04 -0.01 0.01 -0.02 -0.01 8 1 -0.04 0.04 0.01 0.00 -0.04 -0.01 0.01 -0.02 -0.01 9 6 -0.06 0.06 0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.01 10 1 -0.04 0.07 0.04 -0.01 -0.02 -0.01 0.00 -0.01 0.00 11 1 -0.04 0.09 -0.05 -0.06 0.01 0.00 0.00 -0.01 0.00 12 6 -0.06 -0.05 0.14 0.07 0.08 0.00 0.02 0.02 -0.03 13 1 -0.19 -0.32 -0.07 -0.30 -0.14 -0.26 -0.04 0.02 -0.05 14 1 0.00 0.24 0.11 0.24 0.58 -0.14 0.04 0.07 -0.06 15 1 0.00 -0.19 0.50 0.30 -0.13 0.42 0.05 0.00 -0.01 16 8 0.03 -0.10 -0.04 -0.03 0.02 0.00 -0.02 0.01 0.00 17 8 0.06 -0.07 -0.09 -0.04 0.01 0.00 -0.03 0.04 0.04 18 1 0.00 0.37 0.13 0.06 -0.07 0.00 0.03 -0.04 0.00 19 8 -0.09 0.01 0.01 0.02 -0.03 0.00 0.00 -0.02 0.00 20 8 0.15 0.19 -0.02 0.04 -0.06 0.01 0.02 -0.03 0.00 7 8 9 A A A Frequencies -- 202.1116 271.0315 299.7075 Red. masses -- 2.5463 3.5339 4.7753 Frc consts -- 0.0613 0.1529 0.2527 IR Inten -- 0.0371 6.8504 17.6479 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.06 0.08 0.26 -0.06 0.06 0.06 -0.10 2 1 0.02 -0.06 -0.11 0.32 0.44 -0.10 0.00 0.03 -0.13 3 1 0.20 -0.01 -0.06 0.20 0.26 -0.05 0.25 0.16 -0.08 4 1 0.12 -0.06 -0.13 -0.22 0.42 -0.11 0.03 0.03 -0.28 5 6 0.04 0.02 0.05 0.05 -0.08 0.01 -0.02 0.03 0.07 6 1 0.09 0.04 0.07 -0.03 -0.11 -0.07 -0.06 -0.08 0.27 7 6 0.03 0.03 0.09 0.01 -0.07 0.04 0.00 -0.04 0.00 8 1 0.06 0.01 0.09 0.02 -0.08 0.04 0.00 -0.01 0.00 9 6 0.03 -0.06 0.06 0.00 0.04 0.03 0.01 -0.02 0.00 10 1 0.04 -0.14 0.04 -0.01 0.08 0.06 0.10 -0.13 -0.04 11 1 0.10 -0.11 0.13 0.02 0.06 -0.04 -0.01 -0.04 0.05 12 6 -0.08 -0.03 -0.16 -0.07 0.01 -0.05 0.03 -0.04 0.04 13 1 -0.46 -0.13 -0.36 -0.09 0.04 -0.04 0.06 -0.10 0.02 14 1 0.15 0.18 -0.44 -0.04 -0.09 -0.11 0.00 -0.02 0.08 15 1 -0.07 -0.12 0.09 -0.15 0.05 -0.10 0.03 -0.06 0.09 16 8 0.00 -0.01 0.04 0.02 -0.14 0.00 0.06 0.32 0.12 17 8 -0.02 -0.09 0.04 0.03 0.08 0.10 0.06 -0.15 -0.15 18 1 -0.18 0.13 -0.05 -0.03 0.15 0.11 0.52 -0.29 0.19 19 8 0.05 0.06 -0.01 -0.14 -0.17 0.00 -0.18 -0.15 0.02 20 8 -0.13 0.11 -0.02 0.03 0.04 -0.05 -0.05 0.03 0.00 10 11 12 A A A Frequencies -- 345.4865 361.2064 430.2754 Red. masses -- 4.6392 2.7068 1.3960 Frc consts -- 0.3263 0.2081 0.1523 IR Inten -- 0.9411 16.6198 100.7099 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.05 -0.01 0.02 -0.15 0.01 0.00 0.03 2 1 -0.02 0.00 -0.13 -0.11 0.01 -0.27 0.01 -0.02 0.05 3 1 0.22 0.03 -0.04 0.33 0.11 -0.12 -0.04 0.00 0.03 4 1 0.04 0.00 -0.15 -0.10 0.01 -0.40 0.03 -0.01 0.06 5 6 -0.01 0.04 0.09 -0.11 -0.02 0.13 0.02 0.00 0.01 6 1 0.02 0.05 0.11 -0.09 -0.01 0.13 -0.01 -0.03 0.05 7 6 -0.03 0.04 -0.02 -0.08 -0.06 0.02 0.04 -0.03 0.02 8 1 0.08 -0.14 -0.02 -0.23 -0.14 0.00 0.06 0.00 0.02 9 6 -0.13 0.13 0.12 -0.01 0.01 -0.13 0.02 0.03 0.04 10 1 -0.05 0.07 0.11 0.00 0.11 -0.08 -0.02 0.03 0.05 11 1 -0.13 0.14 0.09 -0.03 0.08 -0.24 0.03 0.04 0.01 12 6 -0.26 0.08 0.04 0.08 0.00 0.01 -0.02 0.01 -0.01 13 1 -0.34 0.07 0.01 0.22 -0.02 0.05 -0.04 0.00 -0.02 14 1 -0.18 -0.02 -0.09 -0.02 0.04 0.16 0.01 -0.04 -0.05 15 1 -0.40 0.12 0.05 0.15 -0.02 0.00 -0.08 0.03 -0.01 16 8 0.01 0.00 0.10 -0.04 -0.08 0.14 0.00 0.08 -0.01 17 8 0.05 -0.07 0.00 0.09 0.03 -0.05 -0.01 0.00 -0.07 18 1 0.20 -0.31 -0.21 -0.37 0.21 -0.06 -0.82 0.51 -0.09 19 8 0.07 0.08 -0.13 0.08 0.06 0.02 -0.01 -0.06 0.01 20 8 0.18 -0.23 -0.09 -0.02 0.00 0.03 0.03 -0.06 0.00 13 14 15 A A A Frequencies -- 470.9697 502.1740 549.0238 Red. masses -- 3.8762 4.9940 3.7240 Frc consts -- 0.5066 0.7420 0.6614 IR Inten -- 8.1743 7.3764 2.8544 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 0.05 0.10 -0.01 0.11 0.19 0.02 0.11 2 1 0.14 0.07 0.02 0.03 -0.05 0.09 0.46 0.12 0.28 3 1 0.15 0.04 0.05 0.05 -0.07 0.10 0.08 0.16 0.12 4 1 0.11 0.07 0.06 0.19 -0.04 0.18 -0.01 0.13 0.09 5 6 0.09 0.09 0.03 0.03 0.07 0.14 0.12 -0.17 0.02 6 1 0.18 0.16 0.00 0.09 0.09 0.20 0.16 -0.19 0.16 7 6 -0.09 0.14 -0.12 0.07 0.10 0.07 -0.04 -0.10 -0.07 8 1 -0.21 0.11 -0.14 -0.03 -0.09 0.04 -0.20 -0.07 -0.09 9 6 -0.08 -0.10 -0.14 0.21 0.23 -0.06 -0.13 0.06 -0.15 10 1 0.00 -0.23 -0.14 -0.09 0.11 -0.06 -0.09 0.04 -0.05 11 1 -0.04 -0.23 0.08 0.32 0.28 -0.22 -0.22 0.16 -0.29 12 6 0.08 -0.04 0.00 0.11 -0.03 -0.06 -0.10 0.05 0.03 13 1 0.20 -0.07 0.02 0.21 -0.19 -0.12 0.03 0.00 0.04 14 1 -0.04 0.15 0.20 0.09 -0.17 -0.06 -0.19 0.09 0.15 15 1 0.31 -0.12 0.03 -0.12 0.01 0.05 -0.05 0.03 0.05 16 8 0.04 0.00 0.02 -0.22 -0.13 0.06 -0.04 0.06 -0.03 17 8 -0.05 -0.13 0.17 -0.16 -0.06 -0.13 -0.10 -0.06 -0.06 18 1 -0.41 0.21 -0.10 0.27 -0.18 0.01 0.08 -0.04 0.04 19 8 -0.16 0.11 -0.04 -0.10 -0.02 -0.04 0.16 0.01 0.04 20 8 0.05 -0.08 -0.02 0.02 -0.04 -0.05 -0.05 0.07 0.07 16 17 18 A A A Frequencies -- 644.6926 743.8252 789.4863 Red. masses -- 4.0592 2.5698 1.4770 Frc consts -- 0.9940 0.8377 0.5424 IR Inten -- 8.1863 6.7545 2.3007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.01 -0.09 0.05 0.05 0.02 -0.01 0.01 0.01 2 1 -0.17 -0.02 -0.10 -0.32 -0.14 -0.13 -0.11 -0.03 -0.06 3 1 -0.16 -0.02 -0.09 0.05 -0.17 0.00 0.05 -0.04 0.00 4 1 -0.15 -0.02 -0.10 0.46 -0.14 0.16 0.06 -0.04 -0.01 5 6 -0.03 -0.04 -0.07 0.01 0.27 0.01 -0.01 0.03 0.03 6 1 -0.13 -0.09 -0.10 -0.05 0.29 -0.15 -0.08 -0.01 0.02 7 6 0.06 -0.01 -0.05 0.01 -0.06 0.02 0.08 0.04 -0.09 8 1 0.02 0.07 -0.06 -0.03 -0.09 0.01 -0.03 0.06 -0.11 9 6 0.09 0.24 -0.09 -0.07 -0.05 -0.06 -0.01 0.03 -0.06 10 1 0.05 -0.04 0.11 -0.04 0.08 0.11 0.07 -0.16 -0.38 11 1 0.07 0.43 -0.45 -0.05 0.13 -0.43 -0.21 -0.27 0.64 12 6 0.00 0.04 -0.02 -0.06 0.01 0.02 -0.03 0.05 0.01 13 1 0.17 -0.19 -0.10 -0.06 0.14 0.09 0.12 -0.23 -0.11 14 1 -0.04 -0.13 0.01 -0.09 0.15 0.08 -0.11 -0.08 0.08 15 1 -0.26 0.07 0.14 0.13 -0.01 -0.07 -0.24 0.05 0.19 16 8 0.08 0.05 0.00 -0.01 -0.03 -0.02 -0.01 -0.04 0.03 17 8 -0.05 -0.21 0.23 0.00 -0.02 0.02 0.00 0.02 0.00 18 1 -0.11 0.09 0.02 0.03 0.03 0.08 -0.03 0.04 0.05 19 8 0.05 -0.04 0.02 0.07 -0.15 0.03 0.04 -0.08 0.03 20 8 -0.02 0.02 0.02 -0.02 0.02 -0.02 -0.02 0.02 0.01 19 20 21 A A A Frequencies -- 851.2568 895.4458 925.9799 Red. masses -- 2.9162 2.1784 2.0583 Frc consts -- 1.2450 1.0291 1.0398 IR Inten -- 13.2389 7.4067 7.8327 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.02 0.10 -0.05 -0.03 0.08 2 1 -0.04 0.00 -0.05 -0.25 -0.01 -0.26 -0.11 0.06 -0.21 3 1 0.14 -0.02 0.03 0.57 -0.08 0.12 0.46 0.02 0.10 4 1 0.03 -0.01 -0.02 0.09 -0.08 -0.17 -0.25 0.00 -0.27 5 6 -0.02 0.01 0.03 -0.06 0.01 0.09 -0.03 -0.07 0.09 6 1 0.05 0.14 -0.19 -0.27 -0.05 -0.11 -0.09 -0.07 0.00 7 6 -0.17 -0.07 0.27 0.01 -0.09 -0.12 0.09 0.14 0.03 8 1 -0.23 -0.26 0.25 -0.03 -0.20 -0.13 0.07 0.25 0.03 9 6 0.00 0.06 -0.03 0.02 0.01 0.05 0.00 -0.02 -0.04 10 1 0.18 -0.21 -0.20 -0.03 0.02 0.10 -0.05 0.00 0.02 11 1 -0.12 -0.07 0.29 -0.15 0.10 -0.02 0.33 -0.07 -0.12 12 6 0.03 0.03 -0.05 0.05 -0.01 0.03 -0.08 -0.01 0.00 13 1 0.34 -0.31 -0.14 -0.15 0.01 -0.04 -0.02 0.17 0.14 14 1 -0.13 -0.08 0.16 0.21 -0.19 -0.22 -0.17 0.28 0.17 15 1 -0.13 -0.01 0.20 -0.18 0.08 -0.02 0.28 -0.08 -0.09 16 8 0.10 0.05 -0.14 0.07 0.00 -0.11 0.06 0.00 -0.07 17 8 -0.05 0.01 0.01 -0.04 0.01 0.00 -0.05 0.01 -0.02 18 1 0.06 -0.05 -0.06 0.00 -0.02 0.03 0.04 0.00 -0.01 19 8 0.03 0.01 0.00 -0.04 0.05 -0.06 0.02 -0.04 0.07 20 8 0.02 -0.03 -0.08 0.00 0.02 0.10 0.00 -0.01 -0.09 22 23 24 A A A Frequencies -- 972.7747 1029.5915 1052.8531 Red. masses -- 2.4170 1.8773 1.7564 Frc consts -- 1.3476 1.1725 1.1471 IR Inten -- 7.0433 8.0757 10.2663 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 0.08 0.05 0.05 0.01 0.08 -0.05 2 1 0.12 0.05 0.01 -0.17 -0.08 -0.06 -0.22 -0.13 0.04 3 1 0.11 0.06 0.03 0.19 -0.14 0.04 -0.24 -0.15 -0.08 4 1 -0.11 0.04 -0.06 0.37 -0.11 0.07 0.35 -0.07 0.18 5 6 -0.02 0.02 -0.01 -0.07 -0.07 -0.10 0.02 -0.06 0.02 6 1 0.07 0.08 -0.02 -0.43 -0.28 -0.16 -0.18 -0.18 -0.01 7 6 -0.12 0.04 -0.08 0.03 -0.04 0.01 0.02 -0.06 0.00 8 1 -0.40 0.28 -0.09 0.32 0.26 0.07 -0.35 -0.18 -0.05 9 6 -0.01 0.02 0.05 -0.03 -0.02 0.03 0.10 0.00 -0.08 10 1 -0.06 0.09 0.09 0.02 0.03 0.07 0.08 -0.12 -0.23 11 1 -0.20 0.09 0.03 -0.11 0.08 -0.11 0.27 -0.13 0.08 12 6 0.10 -0.03 0.05 0.01 0.03 -0.07 -0.07 0.00 0.10 13 1 -0.26 0.04 -0.04 0.26 -0.18 -0.10 -0.32 0.25 0.15 14 1 0.38 -0.31 -0.37 -0.14 0.00 0.14 0.07 0.09 -0.07 15 1 -0.22 0.11 -0.08 -0.02 -0.03 0.14 -0.02 0.06 -0.11 16 8 -0.01 0.00 0.00 -0.06 0.01 0.03 0.03 0.00 0.00 17 8 0.01 -0.01 0.01 0.05 -0.01 0.02 -0.02 0.00 0.00 18 1 0.05 0.03 0.02 0.02 -0.01 -0.04 0.01 -0.01 -0.03 19 8 0.06 -0.03 0.17 -0.03 0.08 0.08 -0.04 0.07 0.06 20 8 -0.01 -0.02 -0.17 0.00 -0.02 -0.08 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1070.4618 1085.6187 1105.4987 Red. masses -- 5.2212 3.2232 2.4273 Frc consts -- 3.5250 2.2381 1.7478 IR Inten -- 14.4720 13.3649 8.8518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.07 -0.08 -0.05 -0.03 0.05 -0.08 0.05 2 1 -0.14 -0.05 -0.01 0.10 0.06 0.02 0.33 0.13 0.02 3 1 -0.25 -0.04 -0.09 -0.12 0.12 -0.02 0.24 0.15 0.08 4 1 0.06 -0.01 0.05 -0.32 0.08 -0.06 -0.24 0.05 -0.12 5 6 0.07 0.01 0.00 0.08 0.08 0.15 -0.08 0.08 -0.13 6 1 0.12 0.02 0.06 0.27 0.12 0.31 -0.02 0.16 -0.23 7 6 0.10 -0.05 -0.02 0.16 -0.12 -0.02 -0.04 -0.04 -0.01 8 1 0.15 -0.03 -0.01 0.14 -0.28 -0.02 0.08 0.10 0.02 9 6 -0.09 -0.04 0.01 0.02 -0.12 -0.03 0.16 -0.11 -0.04 10 1 -0.30 0.00 0.40 0.10 0.03 0.05 0.12 -0.32 -0.17 11 1 -0.43 0.11 -0.09 -0.28 0.08 -0.27 0.27 -0.02 -0.29 12 6 0.05 0.01 -0.06 -0.03 0.09 0.00 -0.07 0.11 0.08 13 1 0.18 -0.19 -0.13 0.10 -0.17 -0.11 -0.06 -0.04 -0.01 14 1 -0.02 -0.12 0.01 -0.13 -0.10 0.10 -0.08 -0.04 0.05 15 1 -0.04 -0.01 0.06 -0.28 0.10 0.21 -0.33 0.16 0.19 16 8 0.30 -0.09 0.19 -0.07 0.01 -0.12 0.03 -0.02 0.09 17 8 -0.28 0.08 -0.13 0.07 -0.01 0.02 -0.05 0.02 -0.02 18 1 0.06 -0.02 0.01 0.05 0.00 0.01 -0.02 0.01 0.00 19 8 -0.03 0.06 0.08 -0.08 0.11 0.12 -0.02 0.01 -0.01 20 8 0.00 -0.01 -0.06 -0.01 -0.02 -0.09 0.00 0.00 0.01 28 29 30 A A A Frequencies -- 1143.7421 1161.8234 1191.8444 Red. masses -- 1.5482 2.1138 2.5695 Frc consts -- 1.1932 1.6811 2.1505 IR Inten -- 8.9395 6.3460 10.9699 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.03 -0.07 0.01 -0.14 0.04 0.10 2 1 0.01 -0.01 0.02 0.28 0.08 0.06 -0.42 0.08 -0.40 3 1 -0.05 0.00 -0.01 0.05 0.13 0.03 0.36 -0.10 0.10 4 1 0.02 0.01 0.02 -0.17 0.05 -0.02 -0.09 -0.10 -0.36 5 6 0.00 0.01 0.02 -0.06 0.09 -0.03 0.25 -0.01 -0.14 6 1 0.02 0.02 0.03 -0.02 0.14 -0.08 0.40 0.08 -0.13 7 6 -0.07 -0.04 -0.11 0.03 -0.13 -0.06 -0.04 -0.09 0.01 8 1 -0.37 -0.12 -0.16 0.22 -0.27 -0.04 -0.07 -0.04 0.00 9 6 0.08 -0.01 0.10 -0.01 0.16 0.06 0.03 0.02 -0.01 10 1 -0.12 0.30 0.39 0.10 -0.24 -0.30 0.01 0.02 -0.06 11 1 0.44 -0.15 0.18 -0.05 0.08 0.23 -0.02 -0.03 0.13 12 6 -0.04 0.04 -0.07 -0.03 -0.12 -0.05 -0.02 -0.02 0.00 13 1 0.30 -0.12 -0.04 0.03 0.19 0.16 -0.02 0.04 0.03 14 1 -0.24 0.12 0.22 -0.04 0.25 0.04 -0.01 0.04 0.00 15 1 0.08 -0.07 0.15 0.42 -0.20 -0.21 0.07 -0.03 -0.04 16 8 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.08 0.01 0.08 17 8 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 -0.02 18 1 0.02 0.01 0.03 0.00 0.03 0.05 -0.01 -0.01 -0.05 19 8 0.02 -0.01 0.02 -0.02 0.05 0.08 -0.01 0.03 0.01 20 8 -0.01 0.01 -0.01 -0.01 0.00 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1207.5651 1260.9851 1302.8512 Red. masses -- 1.4575 1.3759 1.2558 Frc consts -- 1.2522 1.2890 1.2559 IR Inten -- 2.2331 16.8015 4.6604 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.02 -0.01 0.02 -0.01 0.00 -0.01 0.00 2 1 0.15 0.05 0.02 -0.05 -0.02 0.01 0.03 0.01 0.00 3 1 0.08 0.06 0.03 -0.01 0.00 -0.01 0.00 0.05 0.00 4 1 -0.08 0.01 -0.03 0.05 0.00 0.05 -0.04 0.01 0.01 5 6 -0.05 0.02 -0.06 0.01 0.02 0.04 0.01 0.04 0.01 6 1 -0.09 0.07 -0.24 0.12 -0.02 0.31 -0.11 -0.13 0.22 7 6 0.08 -0.02 0.07 -0.12 -0.08 -0.03 0.01 -0.06 0.03 8 1 -0.06 -0.20 0.04 0.72 0.36 0.12 -0.35 0.66 0.04 9 6 0.00 0.01 -0.13 0.03 0.02 -0.07 0.09 0.00 0.00 10 1 -0.22 0.62 0.37 -0.02 0.21 0.07 0.06 0.05 0.08 11 1 -0.12 -0.21 0.37 0.22 -0.17 0.20 -0.48 0.13 0.09 12 6 0.00 -0.01 0.02 0.00 0.01 0.03 -0.04 -0.03 -0.02 13 1 -0.12 0.06 0.02 -0.05 0.01 0.00 0.02 0.12 0.10 14 1 0.04 0.01 -0.04 0.06 0.01 -0.05 -0.09 0.16 0.08 15 1 -0.04 0.04 -0.06 -0.05 0.05 -0.04 0.05 -0.06 -0.01 16 8 0.00 0.02 0.02 0.02 -0.02 -0.02 0.01 -0.01 -0.01 17 8 0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 0.00 -0.01 -0.03 0.01 0.00 0.03 0.00 -0.02 -0.05 19 8 -0.02 0.02 0.00 0.01 0.01 0.01 -0.01 0.01 -0.05 20 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 34 35 36 A A A Frequencies -- 1353.8314 1362.1269 1390.6135 Red. masses -- 1.3691 1.4026 1.5095 Frc consts -- 1.4785 1.5333 1.7199 IR Inten -- 2.8578 8.5188 21.2570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.02 -0.02 0.05 0.03 -0.03 0.00 -0.01 2 1 0.08 0.08 -0.11 0.02 0.06 0.04 0.10 0.04 0.09 3 1 0.00 0.13 0.03 0.22 -0.11 0.03 0.14 0.00 0.00 4 1 -0.10 -0.01 -0.06 0.25 -0.11 0.00 0.12 -0.05 0.07 5 6 0.07 0.10 -0.07 -0.12 -0.02 -0.11 -0.04 0.00 0.01 6 1 -0.47 -0.50 0.52 0.50 0.04 0.70 0.24 0.22 -0.08 7 6 0.00 -0.01 0.04 0.03 0.03 0.01 0.10 -0.11 0.02 8 1 -0.15 -0.12 0.01 -0.08 -0.23 -0.03 -0.31 0.51 0.01 9 6 -0.08 0.02 0.00 0.03 0.00 0.00 -0.12 0.04 0.01 10 1 -0.02 -0.03 -0.03 0.00 -0.01 0.03 -0.02 -0.05 -0.06 11 1 0.31 -0.10 -0.01 -0.11 0.04 0.00 0.47 -0.13 -0.02 12 6 0.03 0.01 0.01 -0.01 0.00 0.00 0.01 0.03 0.03 13 1 -0.03 -0.06 -0.06 0.00 0.00 0.01 0.05 -0.25 -0.14 14 1 0.05 -0.06 -0.02 -0.01 0.01 0.00 0.10 -0.17 -0.12 15 1 -0.05 0.04 -0.02 0.04 -0.01 -0.01 0.14 0.04 -0.14 16 8 0.01 -0.02 -0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.01 -0.01 -0.02 -0.02 0.01 0.00 0.01 -0.03 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1419.5878 1427.9709 1458.5389 Red. masses -- 1.2668 1.3472 1.1102 Frc consts -- 1.5042 1.6186 1.3916 IR Inten -- 3.7073 13.9770 42.4721 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.02 -0.13 -0.01 -0.07 0.01 0.01 0.01 2 1 -0.14 -0.06 -0.12 0.37 0.15 0.31 0.01 0.00 0.02 3 1 -0.20 -0.01 0.00 0.53 0.08 -0.01 -0.06 -0.12 -0.01 4 1 -0.15 0.07 -0.11 0.34 -0.17 0.33 -0.03 -0.01 -0.13 5 6 -0.01 0.00 -0.01 0.06 0.01 0.02 0.00 0.00 -0.01 6 1 -0.06 -0.05 0.04 -0.17 -0.10 -0.10 -0.01 -0.01 0.00 7 6 -0.01 0.02 0.00 -0.03 0.03 -0.01 0.01 0.00 0.01 8 1 0.02 -0.06 0.00 0.06 -0.10 0.00 -0.04 0.04 0.01 9 6 0.04 -0.01 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 10 1 0.04 0.02 0.04 0.01 0.02 0.02 -0.01 0.00 0.01 11 1 -0.14 0.03 0.00 -0.13 0.03 -0.01 0.01 -0.01 0.00 12 6 -0.11 0.05 0.07 -0.04 0.01 0.02 0.00 0.00 0.00 13 1 0.40 -0.39 -0.05 0.16 -0.10 0.02 -0.02 -0.01 -0.01 14 1 0.25 -0.09 -0.42 0.09 0.00 -0.15 -0.01 0.00 0.01 15 1 0.43 -0.02 -0.28 0.13 -0.02 -0.07 0.00 0.01 -0.02 16 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 -0.01 -0.02 0.00 0.04 0.11 0.09 0.30 0.92 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.03 -0.04 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.05 -0.02 40 41 42 A A A Frequencies -- 1489.2908 1494.2125 1499.1567 Red. masses -- 1.0482 1.0443 1.0535 Frc consts -- 1.3698 1.3737 1.3950 IR Inten -- 3.2542 9.4754 10.2346 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 -0.01 0.01 2 1 0.01 0.01 -0.02 -0.22 0.02 -0.43 0.03 0.11 -0.20 3 1 -0.02 -0.01 0.00 0.01 0.65 0.07 -0.09 0.17 0.02 4 1 0.01 -0.01 -0.03 0.08 0.05 0.49 0.12 -0.07 0.03 5 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 6 1 0.02 0.01 0.01 0.09 0.02 0.00 0.06 0.04 -0.02 7 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 1 -0.01 0.04 0.01 -0.01 -0.01 0.00 -0.03 0.01 0.00 9 6 -0.02 0.00 -0.02 0.01 0.00 0.00 -0.03 -0.01 0.01 10 1 -0.06 0.02 -0.05 -0.02 0.00 -0.01 0.02 -0.02 0.02 11 1 0.08 -0.05 0.00 -0.02 0.01 0.00 0.06 -0.02 -0.02 12 6 -0.03 0.01 -0.04 0.00 0.01 0.00 0.00 -0.05 0.01 13 1 0.30 0.40 0.34 -0.10 0.01 -0.03 0.38 -0.03 0.14 14 1 0.20 -0.21 -0.35 -0.06 -0.15 0.04 0.21 0.59 -0.16 15 1 0.03 -0.21 0.60 0.12 -0.04 0.04 -0.49 0.17 -0.14 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.02 0.04 0.14 0.00 0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1501.8728 1589.4686 3029.4700 Red. masses -- 1.0530 1.0580 1.0450 Frc consts -- 1.3994 1.5748 5.6507 IR Inten -- 5.7795 17.6501 12.5080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.35 0.42 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.37 0.04 0.01 0.01 0.01 0.00 0.00 0.00 0.01 4 1 0.40 -0.33 -0.34 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.02 -0.06 0.00 0.01 -0.02 -0.01 0.01 0.00 7 6 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.02 8 1 0.04 0.02 0.00 -0.01 -0.02 -0.02 0.03 0.02 -0.23 9 6 0.01 0.00 0.00 -0.03 0.02 -0.03 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.83 -0.15 0.52 0.00 0.00 0.00 11 1 -0.04 0.01 0.00 0.03 -0.05 0.07 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.03 0.00 -0.05 13 1 -0.10 -0.01 -0.04 -0.03 0.06 0.03 -0.23 -0.41 0.65 14 1 -0.06 -0.14 0.05 0.01 -0.04 -0.02 -0.26 0.04 -0.21 15 1 0.13 -0.04 0.02 0.01 -0.02 0.04 0.13 0.39 0.12 16 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 18 1 0.00 -0.02 -0.05 -0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3035.6761 3052.1534 3068.9248 Red. masses -- 1.0812 1.0840 1.0361 Frc consts -- 5.8704 5.9496 5.7493 IR Inten -- 10.4515 23.3434 12.8113 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 0.00 -0.02 2 1 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.29 -0.43 -0.21 3 1 0.00 0.00 -0.02 0.01 0.01 -0.09 -0.04 -0.06 0.61 4 1 0.00 0.00 0.00 -0.04 -0.07 0.02 0.26 0.47 -0.12 5 6 -0.01 0.02 0.01 0.04 -0.06 -0.03 0.00 -0.01 0.00 6 1 0.13 -0.19 -0.08 -0.49 0.75 0.32 -0.04 0.06 0.03 7 6 0.01 0.01 -0.08 0.00 0.00 -0.02 0.00 0.00 0.00 8 1 -0.12 -0.07 0.92 -0.03 -0.02 0.23 -0.01 0.00 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 -0.10 0.15 -0.02 -0.03 0.05 0.00 0.00 0.01 14 1 -0.07 0.01 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 15 1 0.03 0.10 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3098.0049 3134.3357 3146.3755 Red. masses -- 1.0933 1.1000 1.1016 Frc consts -- 6.1826 6.3671 6.4254 IR Inten -- 12.0359 13.1717 10.7438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.08 2 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.24 0.37 0.15 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.08 0.77 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.36 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.03 0.01 -0.01 0.01 0.00 -0.02 0.03 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.06 -0.03 -0.05 -0.17 -0.08 0.00 -0.01 0.00 12 6 -0.01 -0.08 0.03 -0.06 -0.02 -0.06 0.00 0.00 0.00 13 1 0.15 0.26 -0.44 -0.05 -0.07 0.09 0.00 0.00 0.00 14 1 -0.28 0.02 -0.20 0.68 -0.09 0.52 0.01 0.00 0.01 15 1 0.23 0.69 0.24 0.12 0.41 0.12 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3156.2876 3165.3606 3740.9289 Red. masses -- 1.1038 1.0870 1.0680 Frc consts -- 6.4787 6.4170 8.8056 IR Inten -- 10.0801 2.8768 41.1529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.36 0.52 0.25 -0.01 0.02 0.01 0.00 0.00 0.00 3 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.35 0.61 -0.16 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.05 0.02 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.02 -0.07 -0.04 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.02 -0.01 0.25 0.84 0.43 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.12 -0.02 0.09 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.04 0.13 0.04 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.54 0.76 -0.35 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1009.240311248.251171455.93326 X 0.99918 0.03981 0.00722 Y -0.04036 0.99341 0.10725 Z -0.00290 -0.10745 0.99421 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08582 0.06939 0.05949 Rotational constants (GHZ): 1.78822 1.44582 1.23958 1 imaginary frequencies ignored. Zero-point vibrational energy 420251.7 (Joules/Mol) 100.44257 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 139.76 201.77 230.58 262.01 285.44 (Kelvin) 290.79 389.95 431.21 497.08 519.69 619.07 677.62 722.52 789.92 927.57 1070.20 1135.89 1224.77 1288.35 1332.28 1399.60 1481.35 1514.82 1540.15 1561.96 1590.56 1645.59 1671.60 1714.80 1737.41 1814.27 1874.51 1947.86 1959.79 2000.78 2042.47 2054.53 2098.51 2142.75 2149.84 2156.95 2160.86 2286.89 4358.73 4367.66 4391.36 4415.49 4457.33 4509.60 4526.93 4541.19 4554.24 5382.36 Zero-point correction= 0.160065 (Hartree/Particle) Thermal correction to Energy= 0.170000 Thermal correction to Enthalpy= 0.170945 Thermal correction to Gibbs Free Energy= 0.125011 Sum of electronic and zero-point Energies= -497.659891 Sum of electronic and thermal Energies= -497.649956 Sum of electronic and thermal Enthalpies= -497.649012 Sum of electronic and thermal Free Energies= -497.694946 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 106.677 36.946 96.675 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 28.996 Vibrational 104.899 30.985 25.688 Vibration 1 0.603 1.951 3.511 Vibration 2 0.615 1.913 2.801 Vibration 3 0.622 1.891 2.547 Vibration 4 0.630 1.864 2.307 Vibration 5 0.637 1.842 2.148 Vibration 6 0.639 1.837 2.114 Vibration 7 0.675 1.727 1.590 Vibration 8 0.692 1.674 1.419 Vibration 9 0.724 1.584 1.187 Vibration 10 0.735 1.552 1.117 Vibration 11 0.791 1.404 0.858 Vibration 12 0.828 1.314 0.735 Vibration 13 0.858 1.245 0.653 Vibration 14 0.904 1.142 0.546 Q Log10(Q) Ln(Q) Total Bot 0.315524D-57 -57.500968 -132.400872 Total V=0 0.133003D+17 16.123863 37.126566 Vib (Bot) 0.527428D-71 -71.277837 -164.123284 Vib (Bot) 1 0.211394D+01 0.325093 0.748555 Vib (Bot) 2 0.144982D+01 0.161314 0.371440 Vib (Bot) 3 0.126138D+01 0.100844 0.232203 Vib (Bot) 4 0.110212D+01 0.042228 0.097233 Vib (Bot) 5 0.100569D+01 0.002466 0.005677 Vib (Bot) 6 0.985761D+00 -0.006228 -0.014342 Vib (Bot) 7 0.712684D+00 -0.147103 -0.338718 Vib (Bot) 8 0.634646D+00 -0.197469 -0.454688 Vib (Bot) 9 0.535586D+00 -0.271171 -0.624394 Vib (Bot) 10 0.507032D+00 -0.294964 -0.679181 Vib (Bot) 11 0.404860D+00 -0.392695 -0.904214 Vib (Bot) 12 0.357850D+00 -0.446299 -1.027642 Vib (Bot) 13 0.326651D+00 -0.485916 -1.118862 Vib (Bot) 14 0.286107D+00 -0.543472 -1.251389 Vib (V=0) 0.222328D+03 2.346994 5.404154 Vib (V=0) 1 0.267227D+01 0.426880 0.982928 Vib (V=0) 2 0.203362D+01 0.308269 0.709816 Vib (V=0) 3 0.185686D+01 0.268779 0.618887 Vib (V=0) 4 0.171023D+01 0.233055 0.536629 Vib (V=0) 5 0.162313D+01 0.210353 0.484356 Vib (V=0) 6 0.160532D+01 0.205561 0.473321 Vib (V=0) 7 0.137058D+01 0.136906 0.315238 Vib (V=0) 8 0.130795D+01 0.116589 0.268457 Vib (V=0) 9 0.123270D+01 0.090858 0.209208 Vib (V=0) 10 0.121210D+01 0.083537 0.192352 Vib (V=0) 11 0.114336D+01 0.058183 0.133971 Vib (V=0) 12 0.111486D+01 0.047221 0.108731 Vib (V=0) 13 0.109724D+01 0.040303 0.092802 Vib (V=0) 14 0.107607D+01 0.031841 0.073316 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.484803D+06 5.685565 13.091498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000470 -0.000001735 0.000000000 2 1 -0.000000304 -0.000002380 0.000000105 3 1 0.000000356 -0.000001705 0.000000051 4 1 0.000001384 -0.000002369 -0.000000012 5 6 0.000000386 -0.000000844 0.000000439 6 1 0.000001087 -0.000000398 0.000000058 7 6 -0.000000005 -0.000000648 0.000000136 8 1 -0.000000577 0.000000242 -0.000000026 9 6 -0.000001884 -0.000002061 0.000001996 10 1 0.000000268 0.000001822 -0.000002288 11 1 -0.000001495 0.000000922 0.000001047 12 6 0.000000182 0.000001892 -0.000000067 13 1 -0.000000262 0.000002430 -0.000000066 14 1 0.000000424 0.000002872 -0.000000142 15 1 0.000001206 0.000001842 -0.000000063 16 8 -0.000004094 0.000000634 -0.000002400 17 8 0.000007403 0.000001453 0.000000720 18 1 -0.000000524 -0.000000080 -0.000000175 19 8 -0.000001540 -0.000000752 -0.000002802 20 8 -0.000002480 -0.000001137 0.000003489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007403 RMS 0.000001739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013002 RMS 0.000002667 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.17011 0.00180 0.00228 0.00609 0.01140 Eigenvalues --- 0.01341 0.02490 0.02817 0.03691 0.04025 Eigenvalues --- 0.04398 0.04470 0.04893 0.05661 0.05749 Eigenvalues --- 0.05958 0.06693 0.07159 0.07691 0.09693 Eigenvalues --- 0.11600 0.12174 0.12577 0.13668 0.14602 Eigenvalues --- 0.15158 0.15331 0.17374 0.19243 0.20248 Eigenvalues --- 0.20663 0.24461 0.24633 0.27730 0.29214 Eigenvalues --- 0.29980 0.30635 0.32096 0.32590 0.33081 Eigenvalues --- 0.33648 0.34067 0.34283 0.34432 0.34621 Eigenvalues --- 0.34851 0.35125 0.35408 0.36087 0.46573 Eigenvalues --- 0.50420 0.59058 0.70438 1.77166 Eigenvectors required to have negative eigenvalues: R13 R17 A14 A12 D17 1 0.95131 -0.15680 -0.07431 -0.07368 -0.05731 D26 D33 D30 D35 D25 1 -0.05700 -0.05664 0.05630 0.05535 0.05276 Angle between quadratic step and forces= 82.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05662 0.00000 0.00000 0.00000 0.00000 2.05662 R2 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R3 2.05599 0.00000 0.00000 0.00000 0.00000 2.05599 R4 2.85496 0.00000 0.00000 0.00000 0.00000 2.85496 R5 2.06723 0.00000 0.00000 0.00000 0.00000 2.06723 R6 2.92840 0.00000 0.00000 0.00000 0.00000 2.92840 R7 2.68886 0.00000 0.00000 0.00000 0.00000 2.68886 R8 2.07083 0.00000 0.00000 0.00000 0.00000 2.07083 R9 2.84167 0.00000 0.00000 0.00000 0.00000 2.84167 R10 2.68240 0.00000 0.00000 0.00000 0.00000 2.68240 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 2.83927 0.00000 0.00000 0.00000 0.00000 2.83927 R13 2.26867 0.00000 0.00000 -0.00002 -0.00002 2.26864 R14 2.06782 0.00000 0.00000 0.00000 0.00000 2.06782 R15 2.05708 0.00000 0.00000 0.00000 0.00000 2.05709 R16 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 R17 2.62598 0.00000 0.00000 0.00002 0.00002 2.62600 R18 1.82902 0.00000 0.00000 0.00000 0.00000 1.82902 R19 2.69178 0.00000 0.00000 0.00001 0.00001 2.69179 A1 1.88542 0.00000 0.00000 0.00000 0.00000 1.88542 A2 1.90720 0.00000 0.00000 0.00000 0.00000 1.90720 A3 1.93737 0.00000 0.00000 0.00000 0.00000 1.93738 A4 1.89622 0.00000 0.00000 0.00000 0.00000 1.89622 A5 1.91346 0.00000 0.00000 0.00000 0.00000 1.91346 A6 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A7 1.93875 0.00000 0.00000 0.00000 0.00000 1.93875 A8 1.98565 0.00001 0.00000 0.00000 0.00000 1.98565 A9 1.87576 0.00000 0.00000 0.00000 0.00000 1.87576 A10 1.89715 0.00000 0.00000 0.00000 0.00000 1.89715 A11 1.89129 0.00000 0.00000 0.00000 0.00000 1.89129 A12 1.87190 -0.00001 0.00000 0.00000 0.00000 1.87190 A13 1.87290 0.00000 0.00000 0.00000 0.00000 1.87291 A14 1.93573 -0.00001 0.00000 0.00000 0.00000 1.93573 A15 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A16 1.92991 0.00000 0.00000 0.00000 0.00000 1.92991 A17 1.79824 0.00000 0.00000 0.00000 0.00000 1.79824 A18 1.98147 0.00000 0.00000 0.00000 0.00000 1.98147 A19 1.98055 0.00000 0.00000 0.00000 0.00000 1.98055 A20 2.03764 0.00000 0.00000 0.00001 0.00001 2.03765 A21 2.02423 0.00000 0.00000 0.00000 0.00000 2.02424 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92780 A23 1.94047 0.00000 0.00000 0.00000 0.00000 1.94047 A24 1.95012 0.00000 0.00000 0.00000 0.00000 1.95012 A25 1.87943 0.00000 0.00000 0.00000 0.00000 1.87943 A26 1.87911 0.00000 0.00000 0.00000 0.00000 1.87911 A27 1.88418 0.00000 0.00000 0.00000 0.00000 1.88418 A28 1.89353 -0.00001 0.00000 0.00000 0.00000 1.89353 A29 1.77012 0.00000 0.00000 0.00000 0.00000 1.77012 A30 1.92603 0.00000 0.00000 0.00000 0.00000 1.92603 A31 1.79459 0.00000 0.00000 0.00000 0.00000 1.79459 D1 3.12014 0.00000 0.00000 -0.00003 -0.00003 3.12011 D2 -1.01559 0.00000 0.00000 -0.00003 -0.00003 -1.01562 D3 1.05402 0.00000 0.00000 -0.00003 -0.00003 1.05399 D4 -1.08141 0.00000 0.00000 -0.00003 -0.00003 -1.08144 D5 1.06604 0.00000 0.00000 -0.00003 -0.00003 1.06601 D6 3.13565 0.00000 0.00000 -0.00003 -0.00003 3.13562 D7 1.00483 0.00000 0.00000 -0.00003 -0.00003 1.00480 D8 -3.13090 0.00000 0.00000 -0.00003 -0.00003 -3.13093 D9 -1.06129 0.00000 0.00000 -0.00003 -0.00003 -1.06132 D10 -1.10840 0.00000 0.00000 0.00000 0.00000 -1.10840 D11 3.06516 0.00000 0.00000 -0.00001 -0.00001 3.06516 D12 0.84465 0.00000 0.00000 0.00000 0.00000 0.84464 D13 1.06163 0.00000 0.00000 0.00000 0.00000 1.06163 D14 -1.04799 0.00000 0.00000 -0.00001 -0.00001 -1.04800 D15 3.01468 0.00000 0.00000 -0.00001 -0.00001 3.01467 D16 3.10297 0.00000 0.00000 0.00000 0.00000 3.10296 D17 0.99334 0.00000 0.00000 -0.00001 -0.00001 0.99334 D18 -1.22717 0.00000 0.00000 0.00000 0.00000 -1.22718 D19 2.94508 0.00000 0.00000 0.00000 0.00000 2.94509 D20 0.84857 0.00000 0.00000 0.00001 0.00001 0.84858 D21 -1.19661 0.00001 0.00000 0.00001 0.00001 -1.19660 D22 -2.40670 0.00000 0.00000 0.00005 0.00005 -2.40665 D23 1.45197 0.00000 0.00000 0.00004 0.00004 1.45201 D24 1.80089 0.00000 0.00000 0.00005 0.00005 1.80094 D25 -0.62362 0.00000 0.00000 0.00003 0.00003 -0.62359 D26 -0.21014 0.00000 0.00000 0.00005 0.00005 -0.21009 D27 -2.63465 0.00000 0.00000 0.00003 0.00003 -2.63461 D28 1.39344 0.00000 0.00000 -0.00001 -0.00001 1.39343 D29 -2.88957 0.00000 0.00000 -0.00001 -0.00001 -2.88957 D30 -0.80183 0.00000 0.00000 -0.00001 -0.00001 -0.80183 D31 1.20869 0.00000 0.00000 -0.00001 -0.00001 1.20868 D32 -2.98906 0.00000 0.00000 -0.00001 -0.00001 -2.98907 D33 -0.88264 0.00000 0.00000 -0.00001 -0.00001 -0.88265 D34 -1.19796 0.00000 0.00000 -0.00003 -0.00003 -1.19798 D35 0.88748 0.00000 0.00000 -0.00003 -0.00003 0.88745 D36 2.99390 0.00000 0.00000 -0.00003 -0.00003 2.99387 D37 0.88605 0.00000 0.00000 -0.00002 -0.00002 0.88604 D38 -1.19130 0.00000 0.00000 0.00001 0.00001 -1.19129 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-2.521308D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,4) 1.088 -DE/DX = 0.0 ! ! R4 R(1,5) 1.5108 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0939 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5496 -DE/DX = 0.0 ! ! R7 R(5,16) 1.4229 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0958 -DE/DX = 0.0 ! ! R9 R(7,9) 1.5037 -DE/DX = 0.0 ! ! R10 R(7,19) 1.4195 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5025 -DE/DX = 0.0 ! ! R13 R(10,17) 1.2005 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0942 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0886 -DE/DX = 0.0 ! ! R16 R(12,15) 1.0908 -DE/DX = 0.0 ! ! R17 R(16,17) 1.3896 -DE/DX = 0.0 ! ! R18 R(18,20) 0.9679 -DE/DX = 0.0 ! ! R19 R(19,20) 1.4244 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.0265 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2744 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0034 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6454 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.6332 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.1982 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.0822 -DE/DX = 0.0 ! ! A8 A(1,5,7) 113.7695 -DE/DX = 0.0 ! ! A9 A(1,5,16) 107.4733 -DE/DX = 0.0 ! ! A10 A(6,5,7) 108.6989 -DE/DX = 0.0 ! ! A11 A(6,5,16) 108.3628 -DE/DX = 0.0 ! ! A12 A(7,5,16) 107.2522 -DE/DX = 0.0 ! ! A13 A(5,7,8) 107.3095 -DE/DX = 0.0 ! ! A14 A(5,7,9) 110.9094 -DE/DX = 0.0 ! ! A15 A(5,7,19) 111.0495 -DE/DX = 0.0 ! ! A16 A(8,7,9) 110.5756 -DE/DX = 0.0 ! ! A17 A(8,7,19) 103.0314 -DE/DX = 0.0 ! ! A18 A(9,7,19) 113.5299 -DE/DX = 0.0 ! ! A19 A(7,9,11) 113.477 -DE/DX = 0.0 ! ! A20 A(7,9,12) 116.7482 -DE/DX = 0.0 ! ! A21 A(11,9,12) 115.98 -DE/DX = 0.0 ! ! A22 A(9,12,13) 110.4551 -DE/DX = 0.0 ! ! A23 A(9,12,14) 111.1807 -DE/DX = 0.0 ! ! A24 A(9,12,15) 111.7337 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.6836 -DE/DX = 0.0 ! ! A26 A(13,12,15) 107.6649 -DE/DX = 0.0 ! ! A27 A(14,12,15) 107.9556 -DE/DX = 0.0 ! ! A28 A(5,16,17) 108.4915 -DE/DX = 0.0 ! ! A29 A(10,17,16) 101.4207 -DE/DX = 0.0 ! ! A30 A(7,19,20) 110.3533 -DE/DX = 0.0 ! ! A31 A(18,20,19) 102.8226 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 178.7709 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -58.189 -DE/DX = 0.0 ! ! D3 D(2,1,5,16) 60.3907 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -61.9605 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 61.0796 -DE/DX = 0.0 ! ! D6 D(3,1,5,16) 179.6593 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 57.5727 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) -179.3872 -DE/DX = 0.0 ! ! D9 D(4,1,5,16) -60.8075 -DE/DX = 0.0 ! ! D10 D(1,5,7,8) -63.5067 -DE/DX = 0.0 ! ! D11 D(1,5,7,9) 175.6208 -DE/DX = 0.0 ! ! D12 D(1,5,7,19) 48.3946 -DE/DX = 0.0 ! ! D13 D(6,5,7,8) 60.8271 -DE/DX = 0.0 ! ! D14 D(6,5,7,9) -60.0454 -DE/DX = 0.0 ! ! D15 D(6,5,7,19) 172.7284 -DE/DX = 0.0 ! ! D16 D(16,5,7,8) 177.787 -DE/DX = 0.0 ! ! D17 D(16,5,7,9) 56.9144 -DE/DX = 0.0 ! ! D18 D(16,5,7,19) -70.3117 -DE/DX = 0.0 ! ! D19 D(1,5,16,17) 168.7407 -DE/DX = 0.0 ! ! D20 D(6,5,16,17) 48.6196 -DE/DX = 0.0 ! ! D21 D(7,5,16,17) -68.5607 -DE/DX = 0.0 ! ! D22 D(5,7,9,11) -137.8939 -DE/DX = 0.0 ! ! D23 D(5,7,9,12) 83.1918 -DE/DX = 0.0 ! ! D24 D(8,7,9,11) 103.1834 -DE/DX = 0.0 ! ! D25 D(8,7,9,12) -35.7309 -DE/DX = 0.0 ! ! D26 D(19,7,9,11) -12.0399 -DE/DX = 0.0 ! ! D27 D(19,7,9,12) -150.9542 -DE/DX = 0.0 ! ! D28 D(5,7,19,20) 79.8383 -DE/DX = 0.0 ! ! D29 D(8,7,19,20) -165.56 -DE/DX = 0.0 ! ! D30 D(9,7,19,20) -45.9413 -DE/DX = 0.0 ! ! D31 D(7,9,12,13) 69.2529 -DE/DX = 0.0 ! ! D32 D(7,9,12,14) -171.2604 -DE/DX = 0.0 ! ! D33 D(7,9,12,15) -50.5713 -DE/DX = 0.0 ! ! D34 D(11,9,12,13) -68.6379 -DE/DX = 0.0 ! ! D35 D(11,9,12,14) 50.8488 -DE/DX = 0.0 ! ! D36 D(11,9,12,15) 171.5379 -DE/DX = 0.0 ! ! D37 D(5,16,17,10) 50.767 -DE/DX = 0.0 ! ! 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Job cpu time: 4 days 0 hours 56 minutes 17.1 seconds. File lengths (MBytes): RWF= 1054 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 15:19:05 2017.